 
data_Red_tur
 
_audit_creation_method            SHELXL-2013
_chemical_name_mineral         'Elbaite'
_chemical_compound_source      'Antandrokomby, Madagascar' 
_chemical_formula_sum
 'H3.50 Al8.04 B3.51 Ca0.26 F0.13 Li0.78 Mn0.18 Na0.40 O30.87 Si5.49' 
_chemical_formula_weight          943.88

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 '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'
 'Al'  'Al'   0.0645   0.0514
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Li'  'Li'  -0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 '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'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            160
_space_group_name_H-M_alt         'R 3 m :H'
_space_group_name_Hall            'R 3 -2"'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    15.7935(4)
_cell_length_b                    15.7935(4)
_cell_length_c                    7.0860(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1530.69(9)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8215 
_cell_measurement_theta_min       3.95 
_cell_measurement_theta_max       38.92 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             pink 
_exptl_crystal_density_diffrn     3.072          
_exptl_crystal_F_000              1401
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.180
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.079
_shelx_estimated_absorpt_T_min    0.829
_shelx_estimated_absorpt_T_max    0.900
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6924 
_exptl_absorpt_correction_T_max   0.7476 
_exptl_absorpt_process_details    SABABS 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_probe           X-ray
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_reflns_number             12849
_diffrn_reflns_av_unetI/netI      0.0214
_diffrn_reflns_av_R_equivalents   0.0303
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.579
_diffrn_reflns_theta_max          38.886
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.969
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.969
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.969
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              2026
_reflns_number_gt                 1956
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.988
_reflns_Friedel_fraction_max      0.969
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
 
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0017(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.05(7)
_refine_ls_number_reflns          2026
_refine_ls_number_parameters      95
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0189
_refine_ls_R_factor_gt            0.0180
_refine_ls_wR_factor_ref          0.0398
_refine_ls_wR_factor_gt           0.0396
_refine_ls_goodness_of_fit_ref    1.020
_refine_ls_restrained_S_all       1.021
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Na Na 0.0000 0.0000 0.2208(2) 0.0206(6) Uani 0.396(10) 6 d S T P . .
Ca Ca 0.0000 0.0000 0.2208(2) 0.0206(6) Uani 0.259(10) 6 d S T P . .
LiY Li 0.12118(5) 0.06059(2) 0.63828(10) 0.00809(17) Uani 0.260(4) 2 d S T P . .
AlY Al 0.12118(5) 0.06059(2) 0.63828(10) 0.00809(17) Uani 0.680(4) 2 d S T P . .
MnY Mn 0.12118(5) 0.06059(2) 0.63828(10) 0.00809(17) Uani 0.0604 2 d S T P . .
AlZ Al 0.29680(3) 0.26032(3) 0.60773(7) 0.00650(8) Uani 1 1 d . . . . .
B B 0.10901(7) 0.21802(14) 0.4521(2) 0.0063(3) Uani 1 2 d S T P . .
Si Si 0.19143(2) 0.18954(2) 0.0000 0.00515(9) Uani 0.916(4) 1 d . . P . .
BT B 0.19143(2) 0.18954(2) 0.0000 0.00515(9) Uani 0.084(4) 1 d . . P . .
O1 O 0.0000 0.0000 0.7750(3) 0.0200(5) Uani 0.872 6 d DS T P . .
F1 F 0.0000 0.0000 0.7750(3) 0.0200(5) Uani 0.128 6 d S T P . .
H1 H 0.0000 0.0000 0.909(4) 0.024 Uiso 0.5011 6 d DS U P . .
O2 O 0.06014(5) 0.12028(10) 0.4891(2) 0.0139(3) Uani 1 2 d S T P . .
O3 O 0.26161(11) 0.13080(6) 0.50677(17) 0.0119(2) Uani 1 2 d DS T P . .
H3 H 0.2543(19) 0.1271(9) 0.379(3) 0.014 Uiso 1 2 d DS U P . .
O4 O 0.09391(5) 0.18781(11) 0.07377(18) 0.0107(2) Uani 1 2 d S T P . .
O5 O 0.18629(11) 0.09314(5) 0.09516(17) 0.0109(2) Uani 1 2 d S T P . .
O6 O 0.19435(6) 0.18391(6) 0.77405(13) 0.00771(15) Uani 1 1 d . . . . .
O7 O 0.28640(6) 0.28591(6) 0.07611(11) 0.00743(15) Uani 1 1 d . . . . .
O8 O 0.20947(7) 0.27000(7) 0.43694(13) 0.00766(15) Uani 1 1 d . . . . .
 
 
_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
Na O2 2.5145(18) . ?
Na O2 2.5145(18) 3 ?
Na O2 2.5145(18) 2 ?
Na O5 2.6989(15) 2 ?
Na O5 2.6990(15) . ?
Na O5 2.6990(15) 3 ?
Na O4 2.7720(16) 2 ?
Na O4 2.7720(16) . ?
Na O4 2.7720(16) 3 ?
Na Si 3.3910(9) 4 ?
Na Si 3.3910(9) 3 ?
Na Si 3.3910(9) 2 ?
LiY O1 1.9199(14) . ?
LiY O6 1.9503(10) 6 ?
LiY O6 1.9503(10) . ?
LiY O2 1.9605(10) . ?
LiY O2 1.9605(10) 3 ?
LiY O3 2.1349(16) . ?
LiY MnY 2.8708(12) 3 ?
LiY AlY 2.8708(12) 3 ?
LiY LiY 2.8708(12) 3 ?
LiY MnY 2.8709(12) 2 ?
LiY AlY 2.8709(12) 2 ?
AlZ O6 1.8737(9) . ?
AlZ O7 1.8816(9) 8 ?
AlZ O8 1.8820(9) 8 ?
AlZ O8 1.8977(9) . ?
AlZ O7 1.9365(9) 15 ?
AlZ O3 1.9666(7) . ?
AlZ AlZ 2.9276(4) 15_554 ?
AlZ AlZ 2.9277(4) 8 ?
B O2 1.362(2) . ?
B O8 1.3785(13) 5 ?
B O8 1.3785(13) . ?
Si O7 1.6045(9) . ?
Si O6 1.6054(9) 1_554 ?
Si O4 1.6138(5) . ?
Si O5 1.6295(6) . ?
Si LiY 3.1126(7) 1_554 ?
O1 MnY 1.9199(14) 3 ?
O1 AlY 1.9199(14) 3 ?
O1 LiY 1.9199(14) 3 ?
O1 LiY 1.9200(14) 2 ?
O1 AlY 1.9200(14) 2 ?
O1 MnY 1.9200(14) 2 ?
O1 H1 0.95(3) . ?
O2 MnY 1.9605(10) 2 ?
O2 AlY 1.9605(10) 2 ?
O2 LiY 1.9605(10) 2 ?
O3 AlZ 1.9667(7) 6 ?
O3 H3 0.91(2) . ?
O4 BT 1.6138(5) 5 ?
O4 Si 1.6138(5) 5 ?
O5 BT 1.6295(6) 6 ?
O5 Si 1.6295(6) 6 ?
O6 BT 1.6055(9) 1_556 ?
O6 Si 1.6055(9) 1_556 ?
O7 AlZ 1.8815(9) 15_554 ?
O7 AlZ 1.9365(9) 8_554 ?
O8 AlZ 1.8820(9) 15_554 ?
 
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
O2 Na O2 69.03(6) . 3 ?
O2 Na O2 69.03(6) . 2 ?
O2 Na O2 69.03(6) 3 2 ?
O2 Na O5 86.60(3) . 2 ?
O2 Na O5 150.12(7) 3 2 ?
O2 Na O5 86.60(3) 2 2 ?
O2 Na O5 86.60(3) . . ?
O2 Na O5 86.60(3) 3 . ?
O2 Na O5 150.12(7) 2 . ?
O5 Na O5 109.68(4) 2 . ?
O2 Na O5 150.12(7) . 3 ?
O2 Na O5 86.59(3) 3 3 ?
O2 Na O5 86.60(3) 2 3 ?
O5 Na O5 109.68(4) 2 3 ?
O5 Na O5 109.68(4) . 3 ?
O2 Na O4 125.97(3) . 2 ?
O2 Na O4 125.97(3) 3 2 ?
O2 Na O4 71.21(4) 2 2 ?
O5 Na O4 55.848(15) 2 2 ?
O5 Na O4 138.67(7) . 2 ?
O5 Na O4 55.851(15) 3 2 ?
O2 Na O4 71.21(4) . . ?
O2 Na O4 125.97(3) 3 . ?
O2 Na O4 125.97(3) 2 . ?
O5 Na O4 55.849(15) 2 . ?
O5 Na O4 55.849(15) . . ?
O5 Na O4 138.67(7) 3 . ?
O4 Na O4 106.75(5) 2 . ?
O2 Na O4 125.97(3) . 3 ?
O2 Na O4 71.21(4) 3 3 ?
O2 Na O4 125.97(3) 2 3 ?
O5 Na O4 138.67(7) 2 3 ?
O5 Na O4 55.850(15) . 3 ?
O5 Na O4 55.847(15) 3 3 ?
O4 Na O4 106.75(5) 2 3 ?
O4 Na O4 106.75(5) . 3 ?
O2 Na Si 148.66(4) . 4 ?
O2 Na Si 110.115(15) 3 4 ?
O2 Na Si 81.30(3) 2 4 ?
O5 Na Si 81.66(3) 2 4 ?
O5 Na Si 124.72(5) . 4 ?
O5 Na Si 28.226(14) 3 4 ?
O4 Na Si 28.135(13) 2 4 ?
O4 Na Si 122.83(5) . 4 ?
O4 Na Si 79.60(3) 3 4 ?
O2 Na Si 148.66(4) . 3 ?
O2 Na Si 81.30(3) 3 3 ?
O2 Na Si 110.118(15) 2 3 ?
O5 Na Si 124.72(5) 2 3 ?
O5 Na Si 81.66(3) . 3 ?
O5 Na Si 28.224(14) 3 3 ?
O4 Na Si 79.60(3) 2 3 ?
O4 Na Si 122.83(5) . 3 ?
O4 Na Si 28.133(13) 3 3 ?
Si Na Si 51.823(17) 4 3 ?
O2 Na Si 110.116(15) . 2 ?
O2 Na Si 148.66(4) 3 2 ?
O2 Na Si 81.30(3) 2 2 ?
O5 Na Si 28.225(14) 2 2 ?
O5 Na Si 124.72(5) . 2 ?
O5 Na Si 81.67(3) 3 2 ?
O4 Na Si 28.133(13) 2 2 ?
O4 Na Si 79.60(3) . 2 ?
O4 Na Si 122.83(5) 3 2 ?
Si Na Si 53.512(18) 4 2 ?
Si Na Si 100.41(3) 3 2 ?
O1 LiY O6 101.19(6) . 6 ?
O1 LiY O6 101.19(6) . . ?
O6 LiY O6 89.24(6) 6 . ?
O1 LiY O2 84.52(6) . . ?
O6 LiY O2 174.18(6) 6 . ?
O6 LiY O2 88.51(5) . . ?
O1 LiY O2 84.51(6) . 3 ?
O6 LiY O2 88.51(5) 6 3 ?
O6 LiY O2 174.18(6) . 3 ?
O2 LiY O2 93.22(9) . 3 ?
O1 LiY O3 175.57(8) . . ?
O6 LiY O3 75.74(4) 6 . ?
O6 LiY O3 75.74(4) . . ?
O2 LiY O3 98.50(4) . . ?
O2 LiY O3 98.50(4) 3 . ?
O1 LiY MnY 41.61(4) . 3 ?
O6 LiY MnY 95.35(3) 6 3 ?
O6 LiY MnY 142.71(3) . 3 ?
O2 LiY MnY 89.69(4) . 3 ?
O2 LiY MnY 42.93(3) 3 3 ?
O3 LiY MnY 141.18(2) . 3 ?
O1 LiY AlY 41.61(4) . 3 ?
O6 LiY AlY 95.35(3) 6 3 ?
O6 LiY AlY 142.71(3) . 3 ?
O2 LiY AlY 89.69(4) . 3 ?
O2 LiY AlY 42.93(3) 3 3 ?
O3 LiY AlY 141.18(2) . 3 ?
MnY LiY AlY 0.00(5) 3 3 ?
O1 LiY LiY 41.61(4) . 3 ?
O6 LiY LiY 95.35(3) 6 3 ?
O6 LiY LiY 142.71(3) . 3 ?
O2 LiY LiY 89.69(4) . 3 ?
O2 LiY LiY 42.93(3) 3 3 ?
O3 LiY LiY 141.18(2) . 3 ?
MnY LiY LiY 0.00(5) 3 3 ?
AlY LiY LiY 0.00(5) 3 3 ?
O1 LiY MnY 41.62(4) . 2 ?
O6 LiY MnY 142.71(3) 6 2 ?
O6 LiY MnY 95.35(3) . 2 ?
O2 LiY MnY 42.93(3) . 2 ?
O2 LiY MnY 89.69(4) 3 2 ?
O3 LiY MnY 141.18(2) . 2 ?
MnY LiY MnY 60.0 3 2 ?
AlY LiY MnY 60.0 3 2 ?
LiY LiY MnY 60.0 3 2 ?
O1 LiY AlY 41.62(4) . 2 ?
O6 LiY AlY 142.71(3) 6 2 ?
O6 LiY AlY 95.35(3) . 2 ?
O2 LiY AlY 42.93(3) . 2 ?
O2 LiY AlY 89.69(4) 3 2 ?
O3 LiY AlY 141.18(2) . 2 ?
MnY LiY AlY 60.0 3 2 ?
AlY LiY AlY 60.0 3 2 ?
LiY LiY AlY 60.0 3 2 ?
MnY LiY AlY 0.00(3) 2 2 ?
O6 AlZ O7 169.18(4) . 8 ?
O6 AlZ O8 95.23(4) . 8 ?
O7 AlZ O8 95.58(4) 8 8 ?
O6 AlZ O8 91.41(4) . . ?
O7 AlZ O8 77.90(4) 8 . ?
O8 AlZ O8 170.61(4) 8 . ?
O6 AlZ O7 93.21(4) . 15 ?
O7 AlZ O7 89.636(19) 8 15 ?
O8 AlZ O7 76.94(4) 8 15 ?
O8 AlZ O7 96.11(4) . 15 ?
O6 AlZ O3 81.66(5) . . ?
O7 AlZ O3 96.64(5) 8 . ?
O8 AlZ O3 96.77(5) 8 . ?
O8 AlZ O3 90.74(5) . . ?
O7 AlZ O3 171.56(4) 15 . ?
O6 AlZ AlZ 129.28(4) . 15_554 ?
O7 AlZ AlZ 40.63(3) 8 15_554 ?
O8 AlZ AlZ 132.78(3) 8 15_554 ?
O8 AlZ AlZ 39.04(3) . 15_554 ?
O7 AlZ AlZ 84.69(3) 15 15_554 ?
O3 AlZ AlZ 103.74(3) . 15_554 ?
O6 AlZ AlZ 86.44(3) . 8 ?
O7 AlZ AlZ 102.24(3) 8 8 ?
O8 AlZ AlZ 39.43(3) 8 8 ?
O8 AlZ AlZ 134.88(3) . 8 ?
O7 AlZ AlZ 39.25(2) 15 8 ?
O3 AlZ AlZ 133.16(4) . 8 ?
AlZ AlZ AlZ 118.450(18) 15_554 8 ?
O6 AlZ LiY 39.49(3) . . ?
O7 AlZ LiY 134.49(3) 8 . ?
O8 AlZ LiY 110.67(3) 8 . ?
O8 AlZ LiY 78.64(3) . . ?
O7 AlZ LiY 131.31(3) 15 . ?
O3 AlZ LiY 45.45(5) . . ?
AlZ AlZ LiY 114.070(19) 15_554 . ?
AlZ AlZ LiY 121.818(18) 8 . ?
O2 B O8 121.40(8) . 5 ?
O2 B O8 121.40(8) . . ?
O8 B O8 117.13(15) 5 . ?
O7 Si O6 110.40(5) . 1_554 ?
O7 Si O4 109.80(6) . . ?
O6 Si O4 112.06(6) 1_554 . ?
O7 Si O5 109.48(6) . . ?
O6 Si O5 110.51(5) 1_554 . ?
O4 Si O5 104.41(7) . . ?
O7 Si LiY 139.10(3) . 1_554 ?
O6 Si LiY 32.15(3) 1_554 1_554 ?
O4 Si LiY 103.34(5) . 1_554 ?
O5 Si LiY 83.95(4) . 1_554 ?
O7 Si Na 132.87(4) . . ?
O6 Si Na 116.67(4) 1_554 . ?
O4 Si Na 54.09(5) . . ?
O5 Si Na 51.57(5) . . ?
LiY Si Na 86.19(3) 1_554 . ?
MnY O1 AlY 0.00(5) 3 3 ?
MnY O1 LiY 0.00(5) 3 3 ?
AlY O1 LiY 0.00(5) 3 3 ?
MnY O1 LiY 96.77(9) 3 . ?
AlY O1 LiY 96.77(9) 3 . ?
LiY O1 LiY 96.77(9) 3 . ?
MnY O1 LiY 96.77(9) 3 2 ?
AlY O1 LiY 96.77(9) 3 2 ?
LiY O1 LiY 96.77(9) 3 2 ?
LiY O1 LiY 96.77(9) . 2 ?
MnY O1 AlY 96.77(9) 3 2 ?
AlY O1 AlY 96.77(9) 3 2 ?
LiY O1 AlY 96.77(9) 3 2 ?
LiY O1 AlY 96.77(9) . 2 ?
LiY O1 AlY 0.00(4) 2 2 ?
MnY O1 MnY 96.77(9) 3 2 ?
AlY O1 MnY 96.77(9) 3 2 ?
LiY O1 MnY 96.77(9) 3 2 ?
LiY O1 MnY 96.77(9) . 2 ?
LiY O1 MnY 0.00(4) 2 2 ?
AlY O1 MnY 0.00(4) 2 2 ?
MnY O1 H1 120.31(7) 3 . ?
AlY O1 H1 120.31(7) 3 . ?
LiY O1 H1 120.31(7) 3 . ?
LiY O1 H1 120.31(6) . . ?
LiY O1 H1 120.31(6) 2 . ?
AlY O1 H1 120.31(6) 2 . ?
MnY O1 H1 120.31(6) 2 . ?
B O2 LiY 120.83(7) . . ?
B O2 MnY 120.83(7) . 2 ?
LiY O2 MnY 94.14(7) . 2 ?
B O2 AlY 120.83(7) . 2 ?
LiY O2 AlY 94.14(7) . 2 ?
MnY O2 AlY 0.000(7) 2 2 ?
B O2 LiY 120.83(7) . 2 ?
LiY O2 LiY 94.14(7) . 2 ?
MnY O2 LiY 0.000(7) 2 2 ?
AlY O2 LiY 0.000(7) 2 2 ?
B O2 Na 119.75(11) . . ?
LiY O2 Na 97.77(5) . . ?
MnY O2 Na 97.77(5) 2 . ?
AlY O2 Na 97.77(5) 2 . ?
LiY O2 Na 97.77(5) 2 . ?
AlZ O3 AlZ 127.99(7) . 6 ?
AlZ O3 LiY 93.52(5) . . ?
AlZ O3 LiY 93.52(5) 6 . ?
AlZ O3 H3 112.9(4) . . ?
AlZ O3 H3 112.9(4) 6 . ?
LiY O3 H3 109.6(17) . . ?
BT O4 Si 0.00(2) 5 5 ?
BT O4 Si 142.16(9) 5 . ?
Si O4 Si 142.16(9) 5 . ?
BT O4 Na 97.77(5) 5 . ?
Si O4 Na 97.77(5) 5 . ?
Si O4 Na 97.77(5) . . ?
Si O5 BT 130.83(8) . 6 ?
Si O5 Si 130.83(8) . 6 ?
BT O5 Si 0.00(2) 6 6 ?
Si O5 Na 100.21(6) . . ?
BT O5 Na 100.21(6) 6 . ?
Si O5 Na 100.21(6) 6 . ?
BT O6 Si 0.00(5) 1_556 1_556 ?
BT O6 AlZ 129.13(5) 1_556 . ?
Si O6 AlZ 129.13(5) 1_556 . ?
BT O6 LiY 121.88(6) 1_556 . ?
Si O6 LiY 121.88(6) 1_556 . ?
AlZ O6 LiY 102.86(5) . . ?
Si O7 AlZ 129.09(5) . 15_554 ?
Si O7 AlZ 127.86(5) . 8_554 ?
AlZ O7 AlZ 100.12(4) 15_554 8_554 ?
B O8 AlZ 133.63(9) . 15_554 ?
B O8 AlZ 124.67(8) . . ?
AlZ O8 AlZ 101.53(5) 15_554 . ?
 
_refine_diff_density_max    0.349
_refine_diff_density_min   -0.454
_refine_diff_density_rms    0.075