 
data_vdra
 
_audit_creation_method            SHELXL-2013
_chemical_name_common             'Vanadio-oxy-dravite'
_chemical_formula_sum
 'H3.00 Al4.79 B3 Cr1.21 Mg1.57 Na0.99 O31 Si6.00 V1.43' 
_chemical_formula_weight          1025.82
_chemical_compound_source         'Srednyaya deposit, Karelia, Russia'

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0080   0.0060
 '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'
 'V'  'V'   0.3005   0.5294
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 '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'
 'Cr'  'Cr'   0.3209   0.6236
 '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                    16.0067(8)
_cell_length_b                    16.0067(8)
_cell_length_c                    7.3197(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1624.2(2)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2304 
_cell_measurement_theta_min       4 
_cell_measurement_theta_max       31.6 
  
_exptl_crystal_description        'anhedral' 
_exptl_crystal_colour             'green' 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.146          
_exptl_crystal_F_000              1511.9
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.250
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.962
_shelx_estimated_absorpt_T_min    0.598
_shelx_estimated_absorpt_T_max    0.803
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.6883 
_exptl_absorpt_correction_T_max   0.7474 
_exptl_absorpt_process_details    'SCALE3 ABSPACK' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_radiation_monochromator   graphite                       
_diffrn_measurement_device_type   'Oxford Gemini R Ultra' 
_diffrn_measurement_method        'φ and ω scans'
_diffrn_reflns_number             3786
_diffrn_reflns_av_unetI/netI      0.0330
_diffrn_reflns_av_R_equivalents   0.0304
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          4.049
_diffrn_reflns_theta_max          32.301
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.942
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.942
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.942
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              1235
_reflns_number_gt                 1197
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.983
_reflns_Friedel_fraction_max      0.942
_reflns_Friedel_fraction_full     0.997
 
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.0189P)²+1.0010P] 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      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.07(6)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1235
_refine_ls_number_parameters      93
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0265
_refine_ls_R_factor_gt            0.0244
_refine_ls_wR_factor_ref          0.0486
_refine_ls_wR_factor_gt           0.0476
_refine_ls_goodness_of_fit_ref    1.088
_refine_ls_restrained_S_all       1.088
_refine_ls_shift/su_max           0.000
_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
NaX Na 0.0000 0.0000 0.2365(6) 0.0281(14) Uani 0.989(17) 6 d S T . . .
MgY Mg 0.12496(7) 0.06248(3) 0.63702(19) 0.0077(3) Uani 0.523(11) 2 d S T P . .
VY V 0.12496(7) 0.06248(3) 0.63702(19) 0.0077(3) Uani 0.477(11) 2 d S T P . .
AlZ Al 0.29831(5) 0.26176(5) 0.61183(17) 0.0063(2) Uani 0.798(6) 1 d . . P . .
CrZ Cr 0.29831(5) 0.26176(5) 0.61183(17) 0.0063(2) Uani 0.202(6) 1 d . . P . .
B B 0.10931(18) 0.2186(4) 0.4562(7) 0.0052(8) Uani 1 2 d S T P . .
Si Si 0.19098(5) 0.18920(5) 0.0000 0.00482(18) Uani 1 1 d . . . . .
O1 O 0.0000 0.0000 0.7674(8) 0.0091(10) Uani 1 6 d S T P . .
O2 O 0.06099(10) 0.1220(2) 0.4903(5) 0.0081(6) Uani 1 2 d S T P . .
O3 O 0.2599(2) 0.12993(12) 0.5116(5) 0.0120(7) Uani 1 2 d S T P . .
H3 H 0.260(4) 0.1299(18) 0.384(8) 0.014 Uiso 1 2 d S U P . .
O4 O 0.09266(11) 0.1853(2) 0.0694(4) 0.0090(6) Uani 1 2 d S T P . .
O5 O 0.1834(2) 0.09170(12) 0.0894(4) 0.0096(6) Uani 1 2 d S T P . .
O6 O 0.19390(15) 0.18413(15) 0.7811(3) 0.0077(4) Uani 1 1 d . . . . .
O7 O 0.28347(14) 0.28366(14) 0.0766(3) 0.0086(4) Uani 1 1 d . . . . .
O8 O 0.20718(15) 0.26813(16) 0.4406(3) 0.0109(5) 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
NaX O2 2.512(4) . ?
NaX O2 2.512(4) 3 ?
NaX O2 2.512(4) 2 ?
NaX O5 2.761(4) 3 ?
NaX O5 2.761(4) 2 ?
NaX O5 2.761(4) . ?
NaX O4 2.845(4) . ?
NaX O4 2.845(4) 2 ?
NaX O4 2.845(4) 3 ?
NaX MgY 3.405(4) 3 ?
NaX VY 3.405(4) 3 ?
NaX MgY 3.405(4) . ?
MgY O1 1.978(3) . ?
MgY O6 1.993(2) . ?
MgY O6 1.993(2) 6 ?
MgY O2 2.021(2) . ?
MgY O2 2.021(2) 3 ?
MgY O3 2.083(3) . ?
MgY VY 3.0004(17) 3 ?
MgY MgY 3.0004(17) 3 ?
MgY VY 3.0005(17) 2 ?
MgY MgY 3.0005(17) 2 ?
MgY CrZ 3.0095(11) 6 ?
MgY AlZ 3.0095(11) 6 ?
AlZ O8 1.933(2) 8 ?
AlZ O7 1.944(2) 8 ?
AlZ O6 1.948(2) . ?
AlZ O8 1.964(2) . ?
AlZ O7 1.981(2) 15 ?
AlZ O3 2.0178(16) . ?
AlZ AlZ 2.9844(8) 8 ?
AlZ CrZ 2.9844(8) 8 ?
AlZ AlZ 2.9844(8) 15_554 ?
AlZ CrZ 2.9844(8) 15_554 ?
B O8 1.362(3) 5 ?
B O8 1.362(3) . ?
B O2 1.363(6) . ?
Si O7 1.598(2) . ?
Si O6 1.606(3) 1_554 ?
Si O4 1.6252(13) . ?
Si O5 1.6399(15) . ?
Si MgY 3.1854(13) 1_554 ?
O1 VY 1.978(3) 3 ?
O1 MgY 1.978(3) 3 ?
O1 MgY 1.978(3) 2 ?
O1 VY 1.978(3) 2 ?
O2 VY 2.021(2) 2 ?
O2 MgY 2.021(2) 2 ?
O3 CrZ 2.0178(16) 6 ?
O3 AlZ 2.0178(16) 6 ?
O3 H3 0.93(6) . ?
O4 Si 1.6252(13) 5 ?
O5 Si 1.6399(15) 6 ?
O6 Si 1.606(3) 1_556 ?
O7 CrZ 1.944(2) 15_554 ?
O7 AlZ 1.944(2) 15_554 ?
O7 AlZ 1.981(2) 8_554 ?
O7 CrZ 1.981(2) 8_554 ?
O8 CrZ 1.933(2) 15_554 ?
O8 AlZ 1.933(2) 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 NaX O2 71.30(15) . 3 ?
O2 NaX O2 71.30(15) . 2 ?
O2 NaX O2 71.30(15) 3 2 ?
O2 NaX O5 155.24(17) . 3 ?
O2 NaX O5 88.76(7) 3 3 ?
O2 NaX O5 88.76(7) 2 3 ?
O2 NaX O5 88.76(7) . 2 ?
O2 NaX O5 155.24(17) 3 2 ?
O2 NaX O5 88.76(7) 2 2 ?
O5 NaX O5 105.79(11) 3 2 ?
O2 NaX O5 88.76(7) . . ?
O2 NaX O5 88.76(7) 3 . ?
O2 NaX O5 155.24(17) 2 . ?
O5 NaX O5 105.79(11) 3 . ?
O5 NaX O5 105.79(11) 2 . ?
O2 NaX O4 73.15(10) . . ?
O2 NaX O4 128.44(7) 3 . ?
O2 NaX O4 128.44(7) 2 . ?
O5 NaX O4 131.60(18) 3 . ?
O5 NaX O4 54.32(4) 2 . ?
O5 NaX O4 54.32(4) . . ?
O2 NaX O4 128.44(7) . 2 ?
O2 NaX O4 128.44(7) 3 2 ?
O2 NaX O4 73.15(10) 2 2 ?
O5 NaX O4 54.32(4) 3 2 ?
O5 NaX O4 54.32(4) 2 2 ?
O5 NaX O4 131.60(18) . 2 ?
O4 NaX O4 102.88(12) . 2 ?
O2 NaX O4 128.44(7) . 3 ?
O2 NaX O4 73.15(10) 3 3 ?
O2 NaX O4 128.44(7) 2 3 ?
O5 NaX O4 54.32(4) 3 3 ?
O5 NaX O4 131.60(18) 2 3 ?
O5 NaX O4 54.32(4) . 3 ?
O4 NaX O4 102.88(12) . 3 ?
O4 NaX O4 102.88(12) 2 3 ?
O2 NaX MgY 72.88(12) . 3 ?
O2 NaX MgY 36.10(7) 3 3 ?
O2 NaX MgY 36.10(7) 2 3 ?
O5 NaX MgY 82.37(8) 3 3 ?
O5 NaX MgY 124.74(9) 2 3 ?
O5 NaX MgY 124.74(9) . 3 ?
O4 NaX MgY 146.03(13) . 3 ?
O4 NaX MgY 98.07(8) 2 3 ?
O4 NaX MgY 98.07(8) 3 3 ?
O2 NaX VY 72.88(12) . 3 ?
O2 NaX VY 36.10(7) 3 3 ?
O2 NaX VY 36.10(7) 2 3 ?
O5 NaX VY 82.37(8) 3 3 ?
O5 NaX VY 124.74(9) 2 3 ?
O5 NaX VY 124.74(9) . 3 ?
O4 NaX VY 146.03(13) . 3 ?
O4 NaX VY 98.07(8) 2 3 ?
O4 NaX VY 98.07(8) 3 3 ?
MgY NaX VY 0.00(5) 3 3 ?
O2 NaX MgY 36.10(7) . . ?
O2 NaX MgY 36.10(7) 3 . ?
O2 NaX MgY 72.88(12) 2 . ?
O5 NaX MgY 124.74(9) 3 . ?
O5 NaX MgY 124.74(9) 2 . ?
O5 NaX MgY 82.37(8) . . ?
O4 NaX MgY 98.07(8) . . ?
O4 NaX MgY 146.03(13) 2 . ?
O4 NaX MgY 98.07(8) 3 . ?
MgY NaX MgY 52.28(7) 3 . ?
VY NaX MgY 52.28(7) 3 . ?
O1 MgY O6 99.47(13) . . ?
O1 MgY O6 99.47(13) . 6 ?
O6 MgY O6 88.87(13) . 6 ?
O1 MgY O2 82.65(13) . . ?
O6 MgY O2 89.10(10) . . ?
O6 MgY O2 177.28(11) 6 . ?
O1 MgY O2 82.65(13) . 3 ?
O6 MgY O2 177.28(11) . 3 ?
O6 MgY O2 89.10(10) 6 3 ?
O2 MgY O2 92.88(17) . 3 ?
O1 MgY O3 177.30(18) . . ?
O6 MgY O3 78.63(10) . . ?
O6 MgY O3 78.63(10) 6 . ?
O2 MgY O3 99.19(10) . . ?
O2 MgY O3 99.19(10) 3 . ?
O1 MgY VY 40.66(9) . 3 ?
O6 MgY VY 139.93(7) . 3 ?
O6 MgY VY 93.74(6) 6 3 ?
O2 MgY VY 88.98(8) . 3 ?
O2 MgY VY 42.07(7) 3 3 ?
O3 MgY VY 141.02(6) . 3 ?
O1 MgY MgY 40.66(9) . 3 ?
O6 MgY MgY 139.93(7) . 3 ?
O6 MgY MgY 93.74(6) 6 3 ?
O2 MgY MgY 88.98(8) . 3 ?
O2 MgY MgY 42.07(7) 3 3 ?
O3 MgY MgY 141.02(6) . 3 ?
VY MgY MgY 0.00(8) 3 3 ?
O1 MgY VY 40.67(9) . 2 ?
O6 MgY VY 93.73(6) . 2 ?
O6 MgY VY 139.93(7) 6 2 ?
O2 MgY VY 42.07(7) . 2 ?
O2 MgY VY 88.98(8) 3 2 ?
O3 MgY VY 141.02(6) . 2 ?
VY MgY VY 60.0 3 2 ?
MgY MgY VY 60.0 3 2 ?
O1 MgY MgY 40.67(9) . 2 ?
O6 MgY MgY 93.73(6) . 2 ?
O6 MgY MgY 139.93(7) 6 2 ?
O2 MgY MgY 42.07(7) . 2 ?
O2 MgY MgY 88.98(8) 3 2 ?
O3 MgY MgY 141.02(6) . 2 ?
VY MgY MgY 60.0 3 2 ?
MgY MgY MgY 60.0 3 2 ?
VY MgY MgY 0.00(5) 2 2 ?
O1 MgY CrZ 136.79(7) . 6 ?
O6 MgY CrZ 93.95(7) . 6 ?
O6 MgY CrZ 39.67(7) 6 6 ?
O2 MgY CrZ 138.75(8) . 6 ?
O2 MgY CrZ 83.33(8) 3 6 ?
O3 MgY CrZ 41.95(4) . 6 ?
VY MgY CrZ 113.081(18) 3 6 ?
MgY MgY CrZ 113.081(18) 3 6 ?
VY MgY CrZ 172.28(2) 2 6 ?
MgY MgY CrZ 172.28(2) 2 6 ?
O1 MgY AlZ 136.79(7) . 6 ?
O6 MgY AlZ 93.95(7) . 6 ?
O6 MgY AlZ 39.67(7) 6 6 ?
O2 MgY AlZ 138.75(8) . 6 ?
O2 MgY AlZ 83.33(8) 3 6 ?
O3 MgY AlZ 41.95(4) . 6 ?
VY MgY AlZ 113.081(18) 3 6 ?
MgY MgY AlZ 113.081(18) 3 6 ?
VY MgY AlZ 172.28(2) 2 6 ?
MgY MgY AlZ 172.28(2) 2 6 ?
CrZ MgY AlZ 0.00(6) 6 6 ?
O8 AlZ O7 96.36(9) 8 8 ?
O8 AlZ O6 94.31(10) 8 . ?
O7 AlZ O6 169.17(10) 8 . ?
O8 AlZ O8 172.85(8) 8 . ?
O7 AlZ O8 78.59(9) 8 . ?
O6 AlZ O8 90.94(9) . . ?
O8 AlZ O7 78.41(9) 8 15 ?
O7 AlZ O7 91.14(4) 8 15 ?
O6 AlZ O7 92.83(10) . 15 ?
O8 AlZ O7 96.51(9) . 15 ?
O8 AlZ O3 96.95(11) 8 . ?
O7 AlZ O3 95.55(11) 8 . ?
O6 AlZ O3 81.28(12) . . ?
O8 AlZ O3 88.63(11) . . ?
O7 AlZ O3 172.27(11) 15 . ?
O8 AlZ AlZ 40.41(7) 8 8 ?
O7 AlZ AlZ 104.60(7) 8 8 ?
O6 AlZ AlZ 84.79(7) . 8 ?
O8 AlZ AlZ 135.70(7) . 8 ?
O7 AlZ AlZ 40.03(6) 15 8 ?
O3 AlZ AlZ 133.69(9) . 8 ?
O8 AlZ CrZ 40.41(7) 8 8 ?
O7 AlZ CrZ 104.60(7) 8 8 ?
O6 AlZ CrZ 84.79(7) . 8 ?
O8 AlZ CrZ 135.70(7) . 8 ?
O7 AlZ CrZ 40.03(6) 15 8 ?
O3 AlZ CrZ 133.69(9) . 8 ?
AlZ AlZ CrZ 0.00(3) 8 8 ?
O8 AlZ AlZ 134.04(8) 8 15_554 ?
O7 AlZ AlZ 40.98(6) 8 15_554 ?
O6 AlZ AlZ 129.42(8) . 15_554 ?
O8 AlZ AlZ 39.65(6) . 15_554 ?
O7 AlZ AlZ 85.18(7) 15 15_554 ?
O3 AlZ AlZ 102.43(9) . 15_554 ?
AlZ AlZ AlZ 120.17(3) 8 15_554 ?
CrZ AlZ AlZ 120.17(3) 8 15_554 ?
O8 AlZ CrZ 134.04(8) 8 15_554 ?
O7 AlZ CrZ 40.98(6) 8 15_554 ?
O6 AlZ CrZ 129.42(8) . 15_554 ?
O8 AlZ CrZ 39.65(6) . 15_554 ?
O7 AlZ CrZ 85.18(7) 15 15_554 ?
O3 AlZ CrZ 102.43(9) . 15_554 ?
AlZ AlZ CrZ 120.17(3) 8 15_554 ?
CrZ AlZ CrZ 120.17(3) 8 15_554 ?
AlZ AlZ CrZ 0.00(4) 15_554 15_554 ?
O8 AlZ MgY 109.90(7) 8 . ?
O7 AlZ MgY 132.23(7) 8 . ?
O6 AlZ MgY 40.78(7) . . ?
O8 AlZ MgY 77.23(7) . . ?
O7 AlZ MgY 132.01(7) 15 . ?
O3 AlZ MgY 43.64(9) . . ?
AlZ AlZ MgY 121.42(3) 8 . ?
CrZ AlZ MgY 121.42(3) 8 . ?
AlZ AlZ MgY 112.91(4) 15_554 . ?
CrZ AlZ MgY 112.91(4) 15_554 . ?
O8 B O8 118.5(4) 5 . ?
O8 B O2 120.7(2) 5 . ?
O8 B O2 120.7(2) . . ?
O7 Si O6 111.18(11) . 1_554 ?
O7 Si O4 110.34(14) . . ?
O6 Si O4 111.22(14) 1_554 . ?
O7 Si O5 110.67(14) . . ?
O6 Si O5 109.90(13) 1_554 . ?
O4 Si O5 103.26(16) . . ?
O7 Si MgY 138.65(9) . 1_554 ?
O6 Si MgY 31.19(8) 1_554 1_554 ?
O4 Si MgY 103.29(11) . 1_554 ?
O5 Si MgY 83.33(11) . 1_554 ?
O7 Si NaX 129.80(11) . . ?
O6 Si NaX 118.97(10) 1_554 . ?
O4 Si NaX 53.30(11) . . ?
O5 Si NaX 50.38(11) . . ?
MgY Si NaX 89.62(6) 1_554 . ?
VY O1 MgY 0.00(7) 3 3 ?
VY O1 MgY 98.67(19) 3 . ?
MgY O1 MgY 98.67(19) 3 . ?
VY O1 MgY 98.67(19) 3 2 ?
MgY O1 MgY 98.67(19) 3 2 ?
MgY O1 MgY 98.67(19) . 2 ?
VY O1 VY 98.67(19) 3 2 ?
MgY O1 VY 98.67(19) 3 2 ?
MgY O1 VY 98.67(19) . 2 ?
MgY O1 VY 0.00(7) 2 2 ?
B O2 MgY 119.91(15) . . ?
B O2 VY 119.90(15) . 2 ?
MgY O2 VY 95.87(14) . 2 ?
B O2 MgY 119.90(15) . 2 ?
MgY O2 MgY 95.87(14) . 2 ?
VY O2 MgY 0.000(10) 2 2 ?
B O2 NaX 121.7(3) . . ?
MgY O2 NaX 96.79(11) . . ?
VY O2 NaX 96.79(11) 2 . ?
MgY O2 NaX 96.79(11) 2 . ?
AlZ O3 CrZ 126.58(17) . 6 ?
AlZ O3 AlZ 126.58(17) . 6 ?
CrZ O3 AlZ 0.00(7) 6 6 ?
AlZ O3 MgY 94.41(10) . . ?
CrZ O3 MgY 94.40(10) 6 . ?
AlZ O3 MgY 94.40(10) 6 . ?
AlZ O3 H3 111.3(9) . . ?
CrZ O3 H3 111.3(9) 6 . ?
AlZ O3 H3 111.3(9) 6 . ?
MgY O3 H3 116(3) . . ?
Si O4 Si 143.4(2) 5 . ?
Si O4 NaX 99.45(12) 5 . ?
Si O4 NaX 99.45(12) . . ?
Si O5 Si 132.3(2) 6 . ?
Si O5 NaX 102.39(12) 6 . ?
Si O5 NaX 102.40(12) . . ?
Si O6 AlZ 129.76(13) 1_556 . ?
Si O6 MgY 124.15(12) 1_556 . ?
AlZ O6 MgY 99.55(11) . . ?
Si O7 CrZ 130.80(13) . 15_554 ?
Si O7 AlZ 130.80(13) . 15_554 ?
CrZ O7 AlZ 0.00(7) 15_554 15_554 ?
Si O7 AlZ 127.63(14) . 8_554 ?
CrZ O7 AlZ 98.98(8) 15_554 8_554 ?
AlZ O7 AlZ 98.98(8) 15_554 8_554 ?
Si O7 CrZ 127.63(14) . 8_554 ?
CrZ O7 CrZ 98.98(8) 15_554 8_554 ?
AlZ O7 CrZ 98.98(8) 15_554 8_554 ?
AlZ O7 CrZ 0.00(10) 8_554 8_554 ?
B O8 CrZ 134.0(2) . 15_554 ?
B O8 AlZ 134.0(2) . 15_554 ?
CrZ O8 AlZ 0.00(8) 15_554 15_554 ?
B O8 AlZ 125.8(2) . . ?
CrZ O8 AlZ 99.94(10) 15_554 . ?
AlZ O8 AlZ 99.94(10) 15_554 . ?
 
_refine_diff_density_max    0.445
_refine_diff_density_min   -0.365
_refine_diff_density_rms    0.084

_shelxl_version_number 2013-4



