data_fogoite-(Y) _publ_requested_journal 'Mineralogical Magazine' _publ_contact_author_name 'Fernando Camara' _publ_contact_author_address 'Dipartimento di Scienze della Terra - Via Valperga Caluso, 35 - 10125 Torino' _publ_contact_author_email fernando.camaraartigas@unito.it loop_ _publ_author_name _publ_author_address 'Fernando Camara' 'Dipartimento di Scienze della Terra - Via Valperga Caluso, 35 - 10125 Torino' 'Elena Sokolova' 'Department of Geological Sciences, Winnipeg, Manitoba R3T 2N2, Canada' 'Yassir A. Abdu' 'Department of Geological Sciences, Winnipeg, Manitoba R3T 2N2, Canada' 'Frank C. Hawthorne' 'Department of Geological Sciences, Winnipeg, Manitoba R3T 2N2, Canada' 'T. Charrier' 'Le Mange Cailloux, 85290 Mortagne-sur-S\`evre, France' 'V. Dorcet' 'Laboratoire de Cristallographie et Sciences des Mat\'eriaux, France' 'J.-F. Carpentier' 'Institut des Sciences Chimiques de Rennes, F-35042 Rennes Cedex France' _audit_creation_method SHELXL-97 _chemical_name_mineral fogoite-(Y) _chemical_name_systematic ; fogoite-(Y) ; _chemical_formula_sum 'Ca2.41 Ce0.15 F2.93 Na2.59 Nb0.25 O15.07 Si4 Ta0.01 Ti0.75 Y2.02' _chemical_compound_source 'Lagoa do Fogo, S\~ao Miguel Island, the Azores' _chemical_formula_analytical ; Ca2.01 Ce0.03 Dy0.08 Er0.05 F2.88 Fe0.07 Gd0.08 La0.01 Lu0.01 Mn0.31 Na2.83 Nb0.23 Nd0.03 O15.02 Si4.03 Sm0.02 Ti0.76 Y1.21 Yb0.04 Zr0.11 ; _chemical_formula_weight 826.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ce' 'Ce' -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ta' 'Ta' -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.575(6) _cell_length_b 5.685(4) _cell_length_c 7.279(5) _cell_angle_alpha 89.985(6) _cell_angle_beta 100.933(4) _cell_angle_gamma 101.300(5) _cell_volume 381.2(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9985 _cell_measurement_theta_min 2.211 _cell_measurement_theta_max 30.06 _exptl_crystal_description lath _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 388.5 _exptl_absorpt_coefficient_mu 10.02 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.818 _exptl_absorpt_process_details ; TWINABS-2008/2 - Bruker AXS area detector scaling and absorption correction for twined crystals Settings for parameter refinement: Maximum resolution = 0.71083 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 5328 Reflections employed for parameter determination Effective data to parameter ratio = 0.77 R(int) = 0.0579(selected reflections only, after parameter refinement) ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating-anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER-AXS D8 APEX-II CCD' _diffrn_measurement_method \\w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2228 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0164 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 30.14 _reflns_number_total 2225 _reflns_number_gt 2157 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT version 7.66A' _computing_data_reduction 'SAINT version 7.66A' _computing_structure_solution 'SHELXTL 5.1' _computing_structure_refinement 'SHELXTL 5.1' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.3710P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens notdet _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2225 _refine_ls_number_parameters 147 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0760 _refine_ls_wR_factor_gt 0.0752 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group YM1 Y 0.63631(2) 0.22040(4) 0.90981(7) 0.00796(9) Uani 1.040(3) 1 d P . . Ca Ca 0.63727(6) 0.22487(10) 0.41060(17) 0.0164(2) Uani 1.048(4) 1 d P . . Ti Ti -0.0117(4) 0.0221(6) -0.0036(9) 0.0039(4) Uani 0.591(2) 1 d P . . Na1 Na 0.0000 0.0000 0.5000 0.0093(3) Uani 1 2 d S . . Na2 Na 0.99698(11) 0.49782(18) 0.24678(15) 0.0136(3) Uani 1.161(6) 1 d P . . Si1 Si 0.71362(8) 0.74517(14) 0.65346(15) 0.0073(2) Uani 1 1 d . . . Si2 Si 0.72014(9) 0.74442(15) 0.21151(12) 0.0078(2) Uani 1 1 d . . . O1 O 0.7446(2) 0.7709(5) 0.4393(4) 0.0208(5) Uani 1 1 d . . . O2 O 0.6138(2) 0.9385(4) 0.6768(6) 0.0144(7) Uani 1 1 d . . . O3 O 0.6131(2) 0.9248(4) 0.1324(7) 0.0153(7) Uani 1 1 d . . . O4 O 0.6374(3) 0.4698(4) 0.6756(7) 0.0179(6) Uani 1 1 d . . . O5 O 0.6551(3) 0.4687(4) 0.1487(7) 0.0186(6) Uani 1 1 d . . . O6 O 0.8746(3) 0.8112(4) 0.7826(3) 0.0146(5) Uani 1 1 d . . . O7 O 0.8824(2) 0.8284(4) 0.1703(3) 0.0144(5) Uani 1 1 d . . . F1 F 0.8787(2) 0.2498(4) 0.9672(6) 0.0166(4) Uani 0.94 1 d P . . F2 F 0.8806(2) 0.2988(4) 0.4720(7) 0.0224(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 YM1 0.00929(13) 0.00837(13) 0.00623(18) -0.0002(3) 0.0022(3) 0.00114(8) Ca 0.0148(3) 0.0216(3) 0.0119(4) -0.0010(8) 0.0045(8) -0.0006(2) Ti 0.0036(10) 0.0055(11) 0.0031(5) 0.0011(10) 0.0003(9) 0.0022(5) Na1 0.0062(6) 0.0098(7) 0.0124(9) -0.0004(16) 0.0005(14) 0.0038(5) Na2 0.0184(5) 0.0107(5) 0.0142(7) 0.0003(14) 0.0037(12) 0.0081(4) Si1 0.0081(3) 0.0085(3) 0.0056(6) -0.0002(3) 0.0006(3) 0.0028(2) Si2 0.0077(3) 0.0092(3) 0.0070(6) 0.0006(3) 0.0012(3) 0.0032(3) O1 0.0194(10) 0.0357(13) 0.0064(9) 0.0004(11) 0.0036(10) 0.0019(9) O2 0.0129(9) 0.0142(9) 0.017(2) -0.0041(10) 0.0014(10) 0.0069(7) O3 0.0114(9) 0.0159(10) 0.020(2) 0.0073(11) 0.0028(10) 0.0068(7) O4 0.0199(10) 0.0113(9) 0.0207(16) 0.0010(12) 0.0040(13) -0.0013(8) O5 0.0238(11) 0.0118(9) 0.0192(16) -0.0057(13) 0.0058(13) -0.0004(8) O6 0.0125(10) 0.0169(11) 0.0123(10) -0.0042(8) -0.0041(8) 0.0042(9) O7 0.0095(10) 0.0200(11) 0.0159(12) 0.0056(8) 0.0070(8) 0.0038(8) F1 0.0129(8) 0.0210(9) 0.0161(10) -0.0004(13) 0.0021(12) 0.0049(7) F2 0.0177(9) 0.0208(9) 0.0290(11) 0.0028(13) 0.0026(13) 0.0068(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag YM1 O5 2.198(4) 1_556 ? YM1 O4 2.217(5) . ? YM1 F1 2.251(2) . ? YM1 O2 2.284(4) 1_545 ? YM1 O3 2.330(3) 2_666 ? YM1 O3 2.342(4) 1_546 ? YM1 Si2 3.405(2) 2_666 ? YM1 Ca 3.636(2) . ? YM1 Ca 3.644(3) 1_556 ? YM1 YM1 3.6814(15) 2_657 ? YM1 Ti 3.703(3) 1_656 ? YM1 Ca 3.7144(17) 2_656 ? Ca F2 2.242(2) . ? Ca O2 2.365(3) 2_666 ? Ca O5 2.369(5) . ? Ca O4 2.379(5) . ? Ca O2 2.545(4) 1_545 ? Ca O3 2.595(4) 1_545 ? Ca O1 2.952(3) 1_545 ? Ca O1 3.067(3) . ? Ca Si2 3.312(2) . ? Ca Si1 3.328(2) . ? Ca Si1 3.341(2) 2_666 ? Ca Si1 3.374(2) 1_545 ? Ti Ti 0.366(3) 2 ? Ti F1 1.809(3) 1_454 ? Ti O7 1.971(6) 2_665 ? Ti O7 1.973(6) 1_445 ? Ti O6 1.973(6) 1_444 ? Ti O6 1.980(6) 2_666 ? Ti F1 2.174(3) 2_656 ? Ti Na2 3.240(5) 1_455 ? Ti Na2 3.247(5) 2_665 ? Ti Na2 3.486(4) 2_655 ? Ti Na2 3.500(5) 1_445 ? Ti Na1 3.640(7) 1_554 ? Na1 F2 2.215(2) 2_656 ? Na1 F2 2.215(2) 1_455 ? Na1 O1 2.493(3) 2_666 ? Na1 O1 2.493(3) 1_445 ? Na1 O7 2.554(3) 2_666 ? Na1 O7 2.554(3) 1_445 ? Na1 O6 2.694(3) 2_666 ? Na1 O6 2.694(3) 1_445 ? Na1 Si2 3.1691(15) 2_666 ? Na1 Si2 3.1691(15) 1_445 ? Na1 Si1 3.2357(17) 2_666 ? Na1 Si1 3.2357(17) 1_445 ? Na2 F2 2.325(5) . ? Na2 F2 2.337(4) 2_766 ? Na2 O6 2.364(3) 2_766 ? Na2 O7 2.371(3) . ? Na2 F1 2.432(4) 1_554 ? Na2 F1 2.436(4) 2_766 ? Na2 Si2 3.202(2) . ? Na2 Ti 3.240(5) 1_655 ? Na2 Ti 3.247(5) 2_665 ? Na2 Si1 3.294(2) 2_766 ? Na2 Na1 3.3789(19) 1_655 ? Na2 Na1 3.3910(19) 1_665 ? Si1 O4 1.614(3) . ? Si1 O6 1.620(3) . ? Si1 O2 1.620(3) . ? Si1 O1 1.643(3) . ? Si1 Na1 3.2357(17) 1_665 ? Si1 Na2 3.294(2) 2_766 ? Si1 Ca 3.341(2) 2_666 ? Si1 Ca 3.374(2) 1_565 ? Si2 O5 1.601(3) . ? Si2 O7 1.618(2) . ? Si2 O3 1.619(3) . ? Si2 O1 1.633(3) . ? Si2 Na1 3.1691(15) 1_665 ? Si2 Ca 3.3879(19) 1_565 ? Si2 YM1 3.405(2) 2_666 ? O1 Na1 2.493(3) 1_665 ? O1 Ca 2.952(3) 1_565 ? O2 YM1 2.284(4) 1_565 ? O2 Ca 2.365(3) 2_666 ? O2 Ca 2.545(4) 1_565 ? O3 YM1 2.330(3) 2_666 ? O3 YM1 2.342(4) 1_564 ? O3 Ca 2.595(4) 1_565 ? O5 YM1 2.198(4) 1_554 ? O6 Ti 1.973(6) 1_666 ? O6 Ti 1.980(6) 2_666 ? O6 Na2 2.364(3) 2_766 ? O6 Na1 2.694(3) 1_665 ? O7 Ti 1.971(6) 2_665 ? O7 Ti 1.973(6) 1_665 ? O7 Na1 2.554(3) 1_665 ? F1 Ti 1.809(3) 1_656 ? F1 Ti 2.174(3) 2_656 ? F1 Na2 2.432(4) 1_556 ? F1 Na2 2.436(4) 2_766 ? F2 Na1 2.215(2) 1_655 ? F2 Na2 2.337(4) 2_766 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 YM1 O4 101.36(10) 1_556 . ? O5 YM1 F1 90.53(12) 1_556 . ? O4 YM1 F1 93.98(12) . . ? O5 YM1 O2 175.57(12) 1_556 1_545 ? O4 YM1 O2 83.03(13) . 1_545 ? F1 YM1 O2 89.76(11) . 1_545 ? O5 YM1 O3 97.21(12) 1_556 2_666 ? O4 YM1 O3 98.66(13) . 2_666 ? F1 YM1 O3 163.55(8) . 2_666 ? O2 YM1 O3 81.42(12) 1_545 2_666 ? O5 YM1 O3 83.94(13) 1_556 1_546 ? O4 YM1 O3 173.03(10) . 1_546 ? F1 YM1 O3 90.47(11) . 1_546 ? O2 YM1 O3 91.64(9) 1_545 1_546 ? O3 YM1 O3 76.02(12) 2_666 1_546 ? O5 YM1 Si2 88.29(7) 1_556 2_666 ? O4 YM1 Si2 77.77(7) . 2_666 ? F1 YM1 Si2 171.26(8) . 2_666 ? O2 YM1 Si2 92.09(6) 1_545 2_666 ? O3 YM1 Si2 24.83(7) 2_666 2_666 ? O3 YM1 Si2 98.02(6) 1_546 2_666 ? O5 YM1 Ca 140.49(11) 1_556 . ? O4 YM1 Ca 39.30(10) . . ? F1 YM1 Ca 89.35(12) . . ? O2 YM1 Ca 43.94(9) 1_545 . ? O3 YM1 Ca 93.78(12) 2_666 . ? O3 YM1 Ca 135.58(9) 1_546 . ? Si2 YM1 Ca 86.07(2) 2_666 . ? O5 YM1 Ca 38.74(11) 1_556 1_556 ? O4 YM1 Ca 139.95(10) . 1_556 ? F1 YM1 Ca 90.47(12) . 1_556 ? O2 YM1 Ca 136.84(9) 1_545 1_556 ? O3 YM1 Ca 86.61(12) 2_666 1_556 ? O3 YM1 Ca 45.20(10) 1_546 1_556 ? Si2 YM1 Ca 94.01(2) 2_666 1_556 ? Ca YM1 Ca 179.21(2) . 1_556 ? O5 YM1 YM1 90.70(10) 1_556 2_657 ? O4 YM1 YM1 136.63(7) . 2_657 ? F1 YM1 YM1 127.75(9) . 2_657 ? O2 YM1 YM1 85.63(9) 1_545 2_657 ? O3 YM1 YM1 38.13(10) 2_666 2_657 ? O3 YM1 YM1 37.89(6) 1_546 2_657 ? Si2 YM1 YM1 60.94(4) 2_666 2_657 ? Ca YM1 YM1 119.74(2) . 2_657 ? Ca YM1 YM1 60.94(2) 1_556 2_657 ? O5 YM1 Ti 103.59(12) 1_556 1_656 ? O4 YM1 Ti 107.60(11) . 1_656 ? F1 YM1 Ti 21.54(8) . 1_656 ? O2 YM1 Ti 75.41(10) 1_545 1_656 ? O3 YM1 Ti 142.15(9) 2_666 1_656 ? O3 YM1 Ti 75.18(10) 1_546 1_656 ? Si2 YM1 Ti 165.37(6) 2_666 1_656 ? Ca YM1 Ti 89.92(10) . 1_656 ? Ca YM1 Ti 90.20(10) 1_556 1_656 ? YM1 YM1 Ti 109.70(8) 2_657 1_656 ? O5 YM1 Ca 141.01(7) 1_556 2_656 ? O4 YM1 Ca 88.25(10) . 2_656 ? F1 YM1 Ca 126.78(9) . 2_656 ? O2 YM1 Ca 37.72(7) 1_545 2_656 ? O3 YM1 Ca 43.81(10) 2_666 2_656 ? O3 YM1 Ca 84.79(9) 1_546 2_656 ? Si2 YM1 Ca 56.63(3) 2_666 2_656 ? Ca YM1 Ca 60.71(4) . 2_656 ? Ca YM1 Ca 119.97(3) 1_556 2_656 ? YM1 YM1 Ca 59.03(4) 2_657 2_656 ? Ti YM1 Ca 109.31(8) 1_656 2_656 ? F2 Ca O2 167.17(9) . 2_666 ? F2 Ca O5 86.65(13) . . ? O2 Ca O5 96.67(13) 2_666 . ? F2 Ca O4 90.40(13) . . ? O2 Ca O4 100.12(11) 2_666 . ? O5 Ca O4 109.22(9) . . ? F2 Ca O2 94.20(12) . 1_545 ? O2 Ca O2 81.70(12) 2_666 1_545 ? O5 Ca O2 176.17(10) . 1_545 ? O4 Ca O2 74.53(12) . 1_545 ? F2 Ca O3 94.43(12) . 1_545 ? O2 Ca O3 74.57(11) 2_666 1_545 ? O5 Ca O3 75.32(12) . 1_545 ? O4 Ca O3 173.60(9) . 1_545 ? O2 Ca O3 100.88(9) 1_545 1_545 ? F2 Ca O1 69.53(7) . 1_545 ? O2 Ca O1 98.35(8) 2_666 1_545 ? O5 Ca O1 121.23(10) . 1_545 ? O4 Ca O1 123.20(11) . 1_545 ? O2 Ca O1 55.84(9) 1_545 1_545 ? O3 Ca O1 55.20(9) 1_545 1_545 ? F2 Ca O1 72.12(7) . . ? O2 Ca O1 119.93(7) 2_666 . ? O5 Ca O1 56.02(11) . . ? O4 Ca O1 56.08(10) . . ? O2 Ca O1 127.79(10) 1_545 . ? O3 Ca O1 129.57(11) 1_545 . ? O1 Ca O1 141.64(9) 1_545 . ? F2 Ca Si2 77.54(8) . . ? O2 Ca Si2 110.62(8) 2_666 . ? O5 Ca Si2 26.70(8) . . ? O4 Ca Si2 84.09(10) . . ? O2 Ca Si2 157.08(8) 1_545 . ? O3 Ca Si2 101.05(10) 1_545 . ? O1 Ca Si2 136.15(7) 1_545 . ? O1 Ca Si2 29.34(6) . . ? F2 Ca Si1 78.53(8) . . ? O2 Ca Si1 114.08(8) 2_666 . ? O5 Ca Si1 84.44(10) . . ? O4 Ca Si1 26.84(8) . . ? O2 Ca Si1 99.40(9) 1_545 . ? O3 Ca Si1 158.97(9) 1_545 . ? O1 Ca Si1 136.39(7) 1_545 . ? O1 Ca Si1 29.41(6) . . ? Si2 Ca Si1 58.21(5) . . ? F2 Ca Si1 166.20(6) . 2_666 ? O2 Ca Si1 26.58(6) 2_666 2_666 ? O5 Ca Si1 88.14(7) . 2_666 ? O4 Ca Si1 79.27(7) . 2_666 ? O2 Ca Si1 91.85(6) 1_545 2_666 ? O3 Ca Si1 96.59(6) 1_545 2_666 ? O1 Ca Si1 123.87(5) 1_545 2_666 ? O1 Ca Si1 94.40(5) . 2_666 ? Si2 Ca Si1 92.19(3) . 2_666 ? Si1 Ca Si1 88.26(3) . 2_666 ? F2 Ca Si1 77.11(8) . 1_545 ? O2 Ca Si1 94.36(8) 2_666 1_545 ? O5 Ca Si1 150.00(8) . 1_545 ? O4 Ca Si1 96.10(11) . 1_545 ? O2 Ca Si1 27.47(7) 1_545 1_545 ? O3 Ca Si1 80.92(9) 1_545 1_545 ? O1 Ca Si1 29.13(6) 1_545 1_545 ? O1 Ca Si1 137.37(7) . 1_545 ? Si2 Ca Si1 154.64(3) . 1_545 ? Si1 Ca Si1 116.04(6) . 1_545 ? Si1 Ca Si1 112.82(3) 2_666 1_545 ? Ti Ti F1 177.6(16) 2 1_454 ? Ti Ti O7 84.9(17) 2 2_665 ? F1 Ti O7 94.4(2) 1_454 2_665 ? Ti Ti O7 84.5(17) 2 1_445 ? F1 Ti O7 96.2(2) 1_454 1_445 ? O7 Ti O7 169.36(10) 2_665 1_445 ? Ti Ti O6 85.8(16) 2 1_444 ? F1 Ti O6 96.5(2) 1_454 1_444 ? O7 Ti O6 88.4(3) 2_665 1_444 ? O7 Ti O6 90.84(19) 1_445 1_444 ? Ti Ti O6 83.6(16) 2 2_666 ? F1 Ti O6 94.1(2) 1_454 2_666 ? O7 Ti O6 90.67(19) 2_665 2_666 ? O7 Ti O6 88.1(3) 1_445 2_666 ? O6 Ti O6 169.39(10) 1_444 2_666 ? Ti Ti F1 2.0(14) 2 2_656 ? F1 Ti F1 179.6(3) 1_454 2_656 ? O7 Ti F1 85.48(19) 2_665 2_656 ? O7 Ti F1 83.88(19) 1_445 2_656 ? O6 Ti F1 83.90(18) 1_444 2_656 ? O6 Ti F1 85.49(18) 2_666 2_656 ? Ti Ti Na2 129.9(18) 2 1_455 ? F1 Ti Na2 47.90(16) 1_454 1_455 ? O7 Ti Na2 98.01(15) 2_665 1_455 ? O7 Ti Na2 88.8(2) 1_445 1_455 ? O6 Ti Na2 144.03(12) 1_444 1_455 ? O6 Ti Na2 46.52(11) 2_666 1_455 ? F1 Ti Na2 131.7(2) 2_656 1_455 ? Ti Ti Na2 131.4(18) 2 2_665 ? F1 Ti Na2 47.87(17) 1_454 2_665 ? O7 Ti Na2 46.52(11) 2_665 2_665 ? O7 Ti Na2 144.10(13) 1_445 2_665 ? O6 Ti Na2 93.4(2) 1_444 2_665 ? O6 Ti Na2 93.62(15) 2_666 2_665 ? F1 Ti Na2 132.0(2) 2_656 2_665 ? Na2 Ti Na2 67.50(8) 1_455 2_665 ? Ti Ti Na2 45.5(17) 2 2_655 ? F1 Ti Na2 136.7(3) 1_454 2_655 ? O7 Ti Na2 82.02(18) 2_665 2_655 ? O7 Ti Na2 90.51(14) 1_445 2_655 ? O6 Ti Na2 40.54(9) 1_444 2_655 ? O6 Ti Na2 128.89(11) 2_666 2_655 ? F1 Ti Na2 43.66(13) 2_656 2_655 ? Na2 Ti Na2 175.38(13) 1_455 2_655 ? Na2 Ti Na2 115.2(2) 2_665 2_655 ? Ti Ti Na2 44.1(17) 2 1_445 ? F1 Ti Na2 136.6(3) 1_454 1_445 ? O7 Ti Na2 128.98(11) 2_665 1_445 ? O7 Ti Na2 40.38(9) 1_445 1_445 ? O6 Ti Na2 86.42(14) 1_444 1_445 ? O6 Ti Na2 85.97(18) 2_666 1_445 ? F1 Ti Na2 43.50(13) 2_656 1_445 ? Na2 Ti Na2 114.96(19) 1_455 1_445 ? Na2 Ti Na2 175.50(13) 2_665 1_445 ? Na2 Ti Na2 62.12(7) 2_655 1_445 ? Ti Ti Na1 89(2) 2 1_554 ? F1 Ti Na1 92.5(3) 1_454 1_554 ? O7 Ti Na1 42.33(15) 2_665 1_554 ? O7 Ti Na1 137.2(2) 1_445 1_554 ? O6 Ti Na1 46.52(16) 1_444 1_554 ? O6 Ti Na1 132.9(2) 2_666 1_554 ? F1 Ti Na1 87.7(2) 2_656 1_554 ? Na2 Ti Na1 126.16(13) 1_455 1_554 ? Na2 Ti Na1 58.66(11) 2_665 1_554 ? Na2 Ti Na1 56.56(9) 2_655 1_554 ? Na2 Ti Na1 118.68(11) 1_445 1_554 ? F2 Na1 F2 180.0 2_656 1_455 ? F2 Na1 O1 79.51(9) 2_656 2_666 ? F2 Na1 O1 100.49(9) 1_455 2_666 ? F2 Na1 O1 100.49(9) 2_656 1_445 ? F2 Na1 O1 79.51(9) 1_455 1_445 ? O1 Na1 O1 180.000(1) 2_666 1_445 ? F2 Na1 O7 92.93(13) 2_656 2_666 ? F2 Na1 O7 87.07(13) 1_455 2_666 ? O1 Na1 O7 60.63(8) 2_666 2_666 ? O1 Na1 O7 119.37(8) 1_445 2_666 ? F2 Na1 O7 87.07(13) 2_656 1_445 ? F2 Na1 O7 92.93(13) 1_455 1_445 ? O1 Na1 O7 119.37(8) 2_666 1_445 ? O1 Na1 O7 60.63(8) 1_445 1_445 ? O7 Na1 O7 180.0 2_666 1_445 ? F2 Na1 O6 92.98(13) 2_656 2_666 ? F2 Na1 O6 87.02(13) 1_455 2_666 ? O1 Na1 O6 59.01(9) 2_666 2_666 ? O1 Na1 O6 120.99(9) 1_445 2_666 ? O7 Na1 O6 116.88(7) 2_666 2_666 ? O7 Na1 O6 63.12(7) 1_445 2_666 ? F2 Na1 O6 87.02(13) 2_656 1_445 ? F2 Na1 O6 92.98(13) 1_455 1_445 ? O1 Na1 O6 120.99(9) 2_666 1_445 ? O1 Na1 O6 59.01(9) 1_445 1_445 ? O7 Na1 O6 63.12(7) 2_666 1_445 ? O7 Na1 O6 116.88(7) 1_445 1_445 ? O6 Na1 O6 180.0 2_666 1_445 ? F2 Na1 Si2 81.57(9) 2_656 2_666 ? F2 Na1 Si2 98.43(9) 1_455 2_666 ? O1 Na1 Si2 30.66(7) 2_666 2_666 ? O1 Na1 Si2 149.34(7) 1_445 2_666 ? O7 Na1 Si2 30.50(5) 2_666 2_666 ? O7 Na1 Si2 149.50(5) 1_445 2_666 ? O6 Na1 Si2 89.20(7) 2_666 2_666 ? O6 Na1 Si2 90.80(7) 1_445 2_666 ? F2 Na1 Si2 98.43(9) 2_656 1_445 ? F2 Na1 Si2 81.57(9) 1_455 1_445 ? O1 Na1 Si2 149.34(7) 2_666 1_445 ? O1 Na1 Si2 30.66(7) 1_445 1_445 ? O7 Na1 Si2 149.50(5) 2_666 1_445 ? O7 Na1 Si2 30.50(5) 1_445 1_445 ? O6 Na1 Si2 90.80(7) 2_666 1_445 ? O6 Na1 Si2 89.20(7) 1_445 1_445 ? Si2 Na1 Si2 180.0 2_666 1_445 ? F2 Na1 Si1 80.60(9) 2_656 2_666 ? F2 Na1 Si1 99.40(9) 1_455 2_666 ? O1 Na1 Si1 29.89(7) 2_666 2_666 ? O1 Na1 Si1 150.11(7) 1_445 2_666 ? O7 Na1 Si1 90.23(6) 2_666 2_666 ? O7 Na1 Si1 89.77(6) 1_445 2_666 ? O6 Na1 Si1 29.97(5) 2_666 2_666 ? O6 Na1 Si1 150.03(5) 1_445 2_666 ? Si2 Na1 Si1 60.55(5) 2_666 2_666 ? Si2 Na1 Si1 119.45(5) 1_445 2_666 ? F2 Na1 Si1 99.40(9) 2_656 1_445 ? F2 Na1 Si1 80.60(9) 1_455 1_445 ? O1 Na1 Si1 150.11(7) 2_666 1_445 ? O1 Na1 Si1 29.89(7) 1_445 1_445 ? O7 Na1 Si1 89.77(6) 2_666 1_445 ? O7 Na1 Si1 90.23(6) 1_445 1_445 ? O6 Na1 Si1 150.03(5) 2_666 1_445 ? O6 Na1 Si1 29.97(5) 1_445 1_445 ? Si2 Na1 Si1 119.45(5) 2_666 1_445 ? Si2 Na1 Si1 60.55(5) 1_445 1_445 ? Si1 Na1 Si1 180.0 2_666 1_445 ? F2 Na2 F2 75.91(9) . 2_766 ? F2 Na2 O6 92.84(9) . 2_766 ? F2 Na2 O6 103.97(9) 2_766 2_766 ? F2 Na2 O7 104.97(9) . . ? F2 Na2 O7 88.81(9) 2_766 . ? O6 Na2 O7 160.26(9) 2_766 . ? F2 Na2 F1 101.38(9) . 1_554 ? F2 Na2 F1 174.07(8) 2_766 1_554 ? O6 Na2 F1 70.72(8) 2_766 1_554 ? O7 Na2 F1 97.01(10) . 1_554 ? F2 Na2 F1 173.16(9) . 2_766 ? F2 Na2 F1 98.59(9) 2_766 2_766 ? O6 Na2 F1 92.45(9) 2_766 2_766 ? O7 Na2 F1 70.51(8) . 2_766 ? F1 Na2 F1 84.47(9) 1_554 2_766 ? F2 Na2 Si2 78.88(6) . . ? F2 Na2 Si2 94.96(7) 2_766 . ? O6 Na2 Si2 156.91(7) 2_766 . ? O7 Na2 Si2 29.17(6) . . ? F1 Na2 Si2 89.63(6) 1_554 . ? F1 Na2 Si2 97.76(6) 2_766 . ? F2 Na2 Ti 96.13(13) . 1_655 ? F2 Na2 Ti 140.94(9) 2_766 1_655 ? O6 Na2 Ti 37.42(9) 2_766 1_655 ? O7 Na2 Ti 129.79(11) . 1_655 ? F1 Na2 Ti 33.50(9) 1_554 1_655 ? F1 Na2 Ti 90.71(13) 2_766 1_655 ? Si2 Na2 Ti 121.39(7) . 1_655 ? F2 Na2 Ti 141.83(10) . 2_665 ? F2 Na2 Ti 94.71(13) 2_766 2_665 ? O6 Na2 Ti 125.26(11) 2_766 2_665 ? O7 Na2 Ti 37.10(9) . 2_665 ? F1 Na2 Ti 90.63(13) 1_554 2_665 ? F1 Na2 Ti 33.41(9) 2_766 2_665 ? Si2 Na2 Ti 64.96(7) . 2_665 ? Ti Na2 Ti 112.50(8) 1_655 2_665 ? F2 Na2 Si1 95.47(7) . 2_766 ? F2 Na2 Si1 78.09(6) 2_766 2_766 ? O6 Na2 Si1 27.50(6) 2_766 2_766 ? O7 Na2 Si1 152.28(7) . 2_766 ? F1 Na2 Si1 97.07(6) 1_554 2_766 ? F1 Na2 Si1 87.25(7) 2_766 2_766 ? Si2 Na2 Si1 172.02(4) . 2_766 ? Ti Na2 Si1 64.49(7) 1_655 2_766 ? Ti Na2 Si1 119.07(7) 2_665 2_766 ? F2 Na2 Na1 40.68(5) . 1_655 ? F2 Na2 Na1 84.50(9) 2_766 1_655 ? O6 Na2 Na1 52.39(7) 2_766 1_655 ? O7 Na2 Na1 145.57(7) . 1_655 ? F1 Na2 Na1 90.04(9) 1_554 1_655 ? F1 Na2 Na1 143.89(6) 2_766 1_655 ? Si2 Na2 Na1 117.92(4) . 1_655 ? Ti Na2 Na1 66.87(11) 1_655 1_655 ? Ti Na2 Na1 177.05(7) 2_665 1_655 ? Si1 Na2 Na1 58.00(3) 2_766 1_655 ? F2 Na2 Na1 84.39(9) . 1_665 ? F2 Na2 Na1 40.49(5) 2_766 1_665 ? O6 Na2 Na1 143.94(7) 2_766 1_665 ? O7 Na2 Na1 48.78(7) . 1_665 ? F1 Na2 Na1 145.08(6) 1_554 1_665 ? F1 Na2 Na1 88.78(9) 2_766 1_665 ? Si2 Na2 Na1 57.37(3) . 1_665 ? Ti Na2 Na1 178.56(8) 1_655 1_665 ? Ti Na2 Na1 66.46(11) 2_665 1_665 ? Si1 Na2 Na1 116.82(4) 2_766 1_665 ? Na1 Na2 Na1 114.23(6) 1_655 1_665 ? O4 Si1 O6 111.35(16) . . ? O4 Si1 O2 114.37(15) . . ? O6 Si1 O2 113.38(15) . . ? O4 Si1 O1 107.8(2) . . ? O6 Si1 O1 103.42(14) . . ? O2 Si1 O1 105.62(19) . . ? O4 Si1 Na1 134.15(12) . 1_665 ? O6 Si1 Na1 56.16(10) . 1_665 ? O2 Si1 Na1 110.42(12) . 1_665 ? O1 Si1 Na1 49.16(9) . 1_665 ? O4 Si1 Na2 79.98(10) . 2_766 ? O6 Si1 Na2 42.38(9) . 2_766 ? O2 Si1 Na2 155.53(13) . 2_766 ? O1 Si1 Na2 87.18(9) . 2_766 ? Na1 Si1 Na2 62.32(5) 1_665 2_766 ? O4 Si1 Ca 41.71(18) . . ? O6 Si1 Ca 115.32(9) . . ? O2 Si1 Ca 131.15(11) . . ? O1 Si1 Ca 66.45(10) . . ? Na1 Si1 Ca 99.37(4) 1_665 . ? Na2 Si1 Ca 72.95(4) 2_766 . ? O4 Si1 Ca 77.78(10) . 2_666 ? O6 Si1 Ca 148.64(10) . 2_666 ? O2 Si1 Ca 40.78(9) . 2_666 ? O1 Si1 Ca 101.82(10) . 2_666 ? Na1 Si1 Ca 138.14(4) 1_665 2_666 ? Na2 Si1 Ca 157.63(4) 2_766 2_666 ? Ca Si1 Ca 91.74(3) . 2_666 ? O4 Si1 Ca 138.45(14) . 1_565 ? O6 Si1 Ca 110.20(10) . 1_565 ? O2 Si1 Ca 46.44(15) . 1_565 ? O1 Si1 Ca 61.05(10) . 1_565 ? Na1 Si1 Ca 71.71(4) 1_665 1_565 ? Na2 Si1 Ca 134.03(4) 2_766 1_565 ? Ca Si1 Ca 116.04(6) . 1_565 ? Ca Si1 Ca 67.18(3) 2_666 1_565 ? O5 Si2 O7 111.37(15) . . ? O5 Si2 O3 113.97(16) . . ? O7 Si2 O3 113.25(15) . . ? O5 Si2 O1 108.6(2) . . ? O7 Si2 O1 103.24(13) . . ? O3 Si2 O1 105.6(2) . . ? O5 Si2 Na1 132.47(14) . 1_665 ? O7 Si2 Na1 53.25(10) . 1_665 ? O3 Si2 Na1 113.07(12) . 1_665 ? O1 Si2 Na1 51.14(9) . 1_665 ? O5 Si2 Na2 74.93(10) . . ? O7 Si2 Na2 45.59(10) . . ? O3 Si2 Na2 157.10(15) . . ? O1 Si2 Na2 90.27(9) . . ? Na1 Si2 Na2 64.31(4) 1_665 . ? O5 Si2 Ca 41.7(2) . . ? O7 Si2 Ca 118.74(10) . . ? O3 Si2 Ca 127.83(12) . . ? O1 Si2 Ca 66.97(10) . . ? Na1 Si2 Ca 101.09(4) 1_665 . ? Na2 Si2 Ca 73.37(4) . . ? O5 Si2 Ca 141.74(13) . 1_565 ? O7 Si2 Ca 106.89(10) . 1_565 ? O3 Si2 Ca 47.83(16) . 1_565 ? O1 Si2 Ca 60.63(10) . 1_565 ? Na1 Si2 Ca 72.33(4) 1_665 1_565 ? Na2 Si2 Ca 136.63(4) . 1_565 ? Ca Si2 Ca 116.10(6) . 1_565 ? O5 Si2 YM1 81.66(10) . 2_666 ? O7 Si2 YM1 146.96(10) . 2_666 ? O3 Si2 YM1 37.18(9) . 2_666 ? O1 Si2 YM1 100.66(9) . 2_666 ? Na1 Si2 YM1 138.13(4) 1_665 2_666 ? Na2 Si2 YM1 156.31(4) . 2_666 ? Ca Si2 YM1 91.53(3) . 2_666 ? Ca Si2 YM1 66.30(3) 1_565 2_666 ? Si2 O1 Si1 160.84(17) . . ? Si2 O1 Na1 98.20(12) . 1_665 ? Si1 O1 Na1 100.95(12) . 1_665 ? Si2 O1 Ca 90.56(11) . 1_565 ? Si1 O1 Ca 89.83(11) . 1_565 ? Na1 O1 Ca 90.27(9) 1_665 1_565 ? Si2 O1 Ca 83.69(11) . . ? Si1 O1 Ca 84.15(11) . . ? Na1 O1 Ca 128.08(9) 1_665 . ? Ca O1 Ca 141.64(9) 1_565 . ? Si1 O2 YM1 130.40(19) . 1_565 ? Si1 O2 Ca 112.63(13) . 2_666 ? YM1 O2 Ca 106.05(12) 1_565 2_666 ? Si1 O2 Ca 106.1(2) . 1_565 ? YM1 O2 Ca 97.54(10) 1_565 1_565 ? Ca O2 Ca 98.30(12) 2_666 1_565 ? Si2 O3 YM1 117.99(15) . 2_666 ? Si2 O3 YM1 129.87(19) . 1_564 ? YM1 O3 YM1 103.98(12) 2_666 1_564 ? Si2 O3 Ca 104.6(2) . 1_565 ? YM1 O3 Ca 97.76(12) 2_666 1_565 ? YM1 O3 Ca 94.98(10) 1_564 1_565 ? Si1 O4 YM1 135.0(3) . . ? Si1 O4 Ca 111.4(2) . . ? YM1 O4 Ca 104.51(11) . . ? Si2 O5 YM1 139.4(3) . 1_554 ? Si2 O5 Ca 111.6(3) . . ? YM1 O5 Ca 105.76(11) 1_554 . ? Si1 O6 Ti 141.49(17) . 1_666 ? Si1 O6 Ti 150.97(18) . 2_666 ? Ti O6 Ti 10.61(10) 1_666 2_666 ? Si1 O6 Na2 110.12(13) . 2_766 ? Ti O6 Na2 106.62(12) 1_666 2_766 ? Ti O6 Na2 96.05(11) 2_666 2_766 ? Si1 O6 Na1 93.87(12) . 1_665 ? Ti O6 Na1 101.38(19) 1_666 1_665 ? Ti O6 Na1 101.56(19) 2_666 1_665 ? Na2 O6 Na1 83.55(9) 2_766 1_665 ? Si2 O7 Ti 149.46(19) . 2_665 ? Si2 O7 Ti 141.03(17) . 1_665 ? Ti O7 Ti 10.64(10) 2_665 1_665 ? Si2 O7 Na2 105.23(13) . . ? Ti O7 Na2 96.37(11) 2_665 . ? Ti O7 Na2 107.00(11) 1_665 . ? Si2 O7 Na1 96.25(11) . 1_665 ? Ti O7 Na1 106.36(18) 2_665 1_665 ? Ti O7 Na1 106.72(19) 1_665 1_665 ? Na2 O7 Na1 86.93(8) . 1_665 ? Ti F1 Ti 0.4(3) 1_656 2_656 ? Ti F1 YM1 131.27(16) 1_656 . ? Ti F1 YM1 131.64(14) 2_656 . ? Ti F1 Na2 98.6(2) 1_656 1_556 ? Ti F1 Na2 98.22(19) 2_656 1_556 ? YM1 F1 Na2 112.02(14) . 1_556 ? Ti F1 Na2 98.7(2) 1_656 2_766 ? Ti F1 Na2 98.60(19) 2_656 2_766 ? YM1 F1 Na2 114.24(14) . 2_766 ? Na2 F1 Na2 95.53(9) 1_556 2_766 ? Na1 F2 Ca 120.68(9) 1_655 . ? Na1 F2 Na2 96.14(14) 1_655 . ? Ca F2 Na2 116.92(18) . . ? Na1 F2 Na2 96.27(13) 1_655 2_766 ? Ca F2 Na2 118.55(18) . 2_766 ? Na2 F2 Na2 104.09(9) . 2_766 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.14 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.472 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.182 # start Validation Reply Form _vrf_CHEMW03_fogoite-Y ; PROBLEM: The ratio of given/expected molecular weight as RESPONSE: The chemical formula of fogoite-(Y) was determined by electron-microprobe analysis and was indicated as _chemical_formula_analytical 'Ca2.01 Ce0.03 Dy0.08 Er0.05 F2.88 Fe0.07 Gd0.08 La0.01 Lu0.01 Mn0.31 Na2.83 Nb0.23 Nd0.03 O15.02 Si4.03 Sm0.02 Ti0.76 Y1.21 Yb0.04 Zr0.11' There is insufficient room in the cif file to write this formula, and this is the source of several level A alerts. ; _vrf_PLAT075_fogoite-Y ; PROBLEM: Occupancy 1.040 greater than 1.0 for ...... YM1 RESPONSE: Many sites are occupied by several cations, and the site occupancies cannot be determined solely from s.o.f. values. They must be assigned on crystal-chemical grounds (e.g., mean bondlengths, known solid-solution behaviour, etc.) using the chemical formula and the refined s.o.f. values as constraints. We handle this by (1) determining the dominant cation at a site, (2) refining its s.o.f. with that scattering species, and (3) assigning additional species to that site on the basis of the total refined scattering at that site, the known chemical composition of the crystal, and ionic-radii -- mean-bondlength considerations. For example, YM1 is dominantly occupied by Y, but the somewhat higher refined s.o.f. (1.040 versus a maximum of 1.000 for complete occupancy by Y) indicates occupancy by (La0.01Ce0.03Nd0.03Sm0.02Gd0.08Dy0.08Er0.05Yb0.04Lu0.01Mn0.16 Zr0.11Na0.09Fe2+0.07Ca0.01). We cannot incorporate such a large number of scattering species at this site, and so we use the 'excess' scattering to determine on average how much REE and other cations are present at this site. Many years of experience have shown that this is the best way that minerals with complex chemical compositions are handled. This is the origin of the 'occupancy greater than 1.0' message. ; _vrf_PLAT041_fogoite-Y ; PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check RESPONSE: see above response for _vrf_CHEMW03_fogoite-Y ; _vrf_PLAT051_fogoite-Y ; PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 3.30 % RESPONSE: see above response for _vrf_CHEMW03_fogoite-Y ; _vrf_PLAT068_fogoite-Y ; PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check RESPONSE: see above response for _vrf_CHEMW03_fogoite-Y ; _vrf_PLAT077_fogoite-Y ; PROBLEM: Unitcell contains non-integer number of atoms .. Please Check RESPONSE: this is due to occupational disorder and solisd solution, with the occasional presence of vacant sites. ; _vrf_PLAT094_fogoite-Y ; PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.07 Report RESPONSE: not every detail of the disorder present in this minerals can be modelled. We have added some partilly occupied sites in order to try to achieve a more stable model but we cannot overdetermine the model. ; _vrf_PLAT155_fogoite-Y ; PROBLEM: The Triclinic Unitcell is NOT Reduced .......... Please Do ! RESPONSE: the unit cell setting is chosen to compare the structure with other minerals of the group. ; _vrf_PLAT911_fogoite-Y ; PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 3 Report RESPONSE: few reflections were covered by the beamstop ; # end Validation Reply Form