 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'bianchiniite'
_chemical_compound_source         'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_analytical
;      
As15.84 Ba8.00 F3.28 Fe1.68 O44.72 Pb0.08 Sb0.08 Sr0.16   
Ti4.56 V1.76
; 
_chemical_formula_sum
 'As16 Ba8 F3.60 Fe2.06 O44.40 Ti5.94'
_chemical_formula_weight        3475.59

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ba'  'Ba'  -0.3244   2.2819
 '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'
 'Ti'  'Ti'   0.2776   0.4457
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sr'  'Sr'  -1.5307   3.2498
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 '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       tetragonal
_space_group_IT_number            140
_space_group_name_H-M_alt         'I 4/m c m'
_space_group_name_Hall            '-I 4 2c'
 
_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'
 'x, -y, -z+1/2'
 '-x, -y, z'
 '-x, y, -z+1/2'
 'y, x, -z+1/2'
 'y, -x, z'
 '-y, x, z'
 '-y, -x, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'y+1/2, x+1/2, -z+1'
 'y+1/2, -x+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 '-y+1/2, -x+1/2, -z+1'
 '-x, -y, -z'
 '-x, y, z-1/2'
 'x, y, -z'
 'x, -y, z-1/2'
 '-y, -x, z-1/2'
 '-y, x, -z'
 'y, -x, -z'
 'y, x, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, z'
 'x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 'y+1/2, x+1/2, z'
 
_cell_length_a                    8.7266(4)
_cell_length_b                    8.7266(4)
_cell_length_c                    15.6777(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1193.91(12)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4190
_cell_measurement_theta_min       2.598
_cell_measurement_theta_max       31.535
 
_exptl_crystal_description        'tabular'
_exptl_crystal_colour             'brown'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.834          
_exptl_crystal_F_000              1547.9
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     19.147
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4127
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Apex II'
_diffrn_reflns_number             5483
_diffrn_reflns_av_unetI/netI      0.0162
_diffrn_reflns_av_R_equivalents   0.0288
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          4.203
_diffrn_reflns_theta_max          31.535
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.990
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.990
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.990
_reflns_number_total              563
_reflns_number_gt                 555
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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      'Apex3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement      'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction       'Apex3 (Bruker AXS Inc., 2016)'
_computing_structure_solution   'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+4.5020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.00039(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          563
_refine_ls_number_parameters      34
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0139
_refine_ls_R_factor_gt            0.0134
_refine_ls_wR_factor_ref          0.0303
_refine_ls_wR_factor_gt           0.0302
_refine_ls_goodness_of_fit_ref    1.262
_refine_ls_restrained_S_all       1.262
_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
Ba1 Ba 0.32355(2) 0.17645(2) 0.000000 0.01080(8) Uani 1 4 d S T P . .
M2TI Ti 0.000000 0.000000 0.1354(3) 0.0058(4) Uani 0.742(13) 4 d S T P . .
M2FE Fe 0.000000 0.000000 0.1206(6) 0.0058(4) Uani 0.258(13) 4 d S T P . .
As3 As 0.13333(2) 0.36667(2) 0.17402(2) 0.00751(8) Uani 1 2 d S T P . .
F1 F 0.500000 0.500000 0.000000 0.0128(7) Uani 0.7 8 d S T P . .
O1 O 0.500000 0.500000 0.000000 0.0128(7) Uani 0.3 8 d S T P . .
O2 O 0.07682(17) 0.21212(16) 0.11138(10) 0.0117(3) Uani 1 1 d . . . . .
O3 O 0.000000 0.500000 0.12183(19) 0.0117(5) Uani 1 4 d S T P . .
O4 O 0.500000 0.500000 -0.250000 0.0196(9) Uani 0.8 8 d S T P . .
F4 F 0.500000 0.500000 -0.250000 0.0196(9) Uani 0.2 8 d S T P . .
 
 
_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
Ba1 O2 2.7896(15) 29 ?
Ba1 O2 2.7896(15) 19 ?
Ba1 O2 2.7896(15) 16_554 ?
Ba1 O2 2.7896(15) . ?
Ba1 O3 2.8966(19) 26_545 ?
Ba1 O3 2.8966(19) 10_554 ?
Ba1 O2 2.9799(15) 23 ?
Ba1 O2 2.9799(15) 28 ?
Ba1 O2 2.9799(15) 6 ?
Ba1 O2 2.9799(15) 10_554 ?
Ba1 F1 3.21607(16) 10_454 ?
M2TI O4 1.797(4) 9_445 ?
M2TI O2 2.0044(17) . ?
M2TI O2 2.0045(17) 3 ?
M2TI O2 2.0045(17) 7 ?
M2TI O2 2.0045(17) 6 ?
M2TI F1 2.123(4) 10_454 ?
M2FE F1 1.890(9) 10_454 ?
M2FE O2 1.9740(15) . ?
M2FE O2 1.9740(15) 3 ?
M2FE O2 1.9740(15) 7 ?
M2FE O2 1.9740(15) 6 ?
M2FE O4 2.029(9) 9_445 ?
As3 O2 1.7397(15) 29 ?
As3 O2 1.7397(15) . ?
As3 O3 1.8377(13) . ?
 
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 Ba1 O2 102.69(6) 29 19 ?
O2 Ba1 O2 77.51(6) 29 16_554 ?
O2 Ba1 O2 55.66(6) 19 16_554 ?
O2 Ba1 O2 55.66(6) 29 . ?
O2 Ba1 O2 77.51(6) 19 . ?
O2 Ba1 O2 102.69(6) 16_554 . ?
O2 Ba1 O3 93.26(5) 29 26_545 ?
O2 Ba1 O3 151.93(3) 19 26_545 ?
O2 Ba1 O3 151.93(3) 16_554 26_545 ?
O2 Ba1 O3 93.26(5) . 26_545 ?
O2 Ba1 O3 151.93(3) 29 10_554 ?
O2 Ba1 O3 93.26(5) 19 10_554 ?
O2 Ba1 O3 93.26(5) 16_554 10_554 ?
O2 Ba1 O3 151.93(3) . 10_554 ?
O3 Ba1 O3 82.51(9) 26_545 10_554 ?
O2 Ba1 O2 154.538(12) 29 23 ?
O2 Ba1 O2 57.59(5) 19 23 ?
O2 Ba1 O2 99.74(4) 16_554 23 ?
O2 Ba1 O2 101.40(5) . 23 ?
O3 Ba1 O2 99.53(4) 26_545 23 ?
O3 Ba1 O2 52.61(3) 10_554 23 ?
O2 Ba1 O2 57.59(5) 29 28 ?
O2 Ba1 O2 154.538(12) 19 28 ?
O2 Ba1 O2 101.40(5) 16_554 28 ?
O2 Ba1 O2 99.74(4) . 28 ?
O3 Ba1 O2 52.61(3) 26_545 28 ?
O3 Ba1 O2 99.53(4) 10_554 28 ?
O2 Ba1 O2 145.84(5) 23 28 ?
O2 Ba1 O2 99.74(4) 29 6 ?
O2 Ba1 O2 101.40(5) 19 6 ?
O2 Ba1 O2 154.538(12) 16_554 6 ?
O2 Ba1 O2 57.59(5) . 6 ?
O3 Ba1 O2 52.61(3) 26_545 6 ?
O3 Ba1 O2 99.53(4) 10_554 6 ?
O2 Ba1 O2 71.75(6) 23 6 ?
O2 Ba1 O2 98.09(6) 28 6 ?
O2 Ba1 O2 101.40(5) 29 10_554 ?
O2 Ba1 O2 99.74(4) 19 10_554 ?
O2 Ba1 O2 57.59(5) 16_554 10_554 ?
O2 Ba1 O2 154.539(12) . 10_554 ?
O3 Ba1 O2 99.53(4) 26_545 10_554 ?
O3 Ba1 O2 52.61(3) 10_554 10_554 ?
O2 Ba1 O2 98.09(6) 23 10_554 ?
O2 Ba1 O2 71.75(6) 28 10_554 ?
O2 Ba1 O2 145.84(5) 6 10_554 ?
O2 Ba1 F1 105.76(3) 29 10_454 ?
O2 Ba1 F1 51.38(3) 19 10_454 ?
O2 Ba1 F1 105.76(3) 16_554 10_454 ?
O2 Ba1 F1 51.38(3) . 10_454 ?
O3 Ba1 F1 102.250(9) 26_545 10_454 ?
O3 Ba1 F1 102.250(9) 10_554 10_454 ?
O2 Ba1 F1 50.09(3) 23 10_454 ?
O2 Ba1 F1 143.84(3) 28 10_454 ?
O2 Ba1 F1 50.09(3) 6 10_454 ?
O2 Ba1 F1 143.84(3) 10_554 10_454 ?
O4 M2TI O2 100.83(13) 9_445 . ?
O4 M2TI O2 100.83(13) 9_445 3 ?
O2 M2TI O2 158.3(3) . 3 ?
O4 M2TI O2 100.83(13) 9_445 7 ?
O2 M2TI O2 87.98(5) . 7 ?
O2 M2TI O2 87.98(5) 3 7 ?
O4 M2TI O2 100.83(13) 9_445 6 ?
O2 M2TI O2 87.98(5) . 6 ?
O2 M2TI O2 87.98(5) 3 6 ?
O2 M2TI O2 158.3(3) 7 6 ?
O4 M2TI F1 180.0 9_445 10_454 ?
O2 M2TI F1 79.17(13) . 10_454 ?
O2 M2TI F1 79.17(13) 3 10_454 ?
O2 M2TI F1 79.17(13) 7 10_454 ?
O2 M2TI F1 79.17(13) 6 10_454 ?
O4 M2TI Ba1 123.43(6) 9_445 17 ?
O2 M2TI Ba1 120.70(14) . 17 ?
O2 M2TI Ba1 44.14(7) 3 17 ?
O2 M2TI Ba1 49.72(7) 7 17 ?
O2 M2TI Ba1 116.07(13) 6 17 ?
F1 M2TI Ba1 56.57(6) 10_454 17 ?
O4 M2TI Ba1 123.43(6) 9_445 26_545 ?
O2 M2TI Ba1 116.07(13) . 26_545 ?
O2 M2TI Ba1 49.72(7) 3 26_545 ?
O2 M2TI Ba1 120.70(14) 7 26_545 ?
O2 M2TI Ba1 44.14(7) 6 26_545 ?
F1 M2TI Ba1 56.57(6) 10_454 26_545 ?
Ba1 M2TI Ba1 72.33(5) 17 26_545 ?
O4 M2TI Ba1 123.43(6) 9_445 10_454 ?
O2 M2TI Ba1 49.72(7) . 10_454 ?
O2 M2TI Ba1 116.07(13) 3 10_454 ?
O2 M2TI Ba1 44.14(7) 7 10_454 ?
O2 M2TI Ba1 120.70(14) 6 10_454 ?
F1 M2TI Ba1 56.57(6) 10_454 10_454 ?
Ba1 M2TI Ba1 72.33(5) 17 10_454 ?
Ba1 M2TI Ba1 113.14(11) 26_545 10_454 ?
O4 M2TI Ba1 123.43(6) 9_445 . ?
O2 M2TI Ba1 44.14(7) . . ?
O2 M2TI Ba1 120.70(14) 3 . ?
O2 M2TI Ba1 116.07(13) 7 . ?
O2 M2TI Ba1 49.72(7) 6 . ?
F1 M2TI Ba1 56.57(6) 10_454 . ?
Ba1 M2TI Ba1 113.14(11) 17 . ?
Ba1 M2TI Ba1 72.33(5) 26_545 . ?
Ba1 M2TI Ba1 72.33(5) 10_454 . ?
F1 M2FE O2 85.8(3) 10_454 . ?
F1 M2FE O2 85.8(3) 10_454 3 ?
O2 M2FE O2 171.6(5) . 3 ?
F1 M2FE O2 85.8(3) 10_454 7 ?
O2 M2FE O2 89.70(4) . 7 ?
O2 M2FE O2 89.70(4) 3 7 ?
F1 M2FE O2 85.8(3) 10_454 6 ?
O2 M2FE O2 89.70(4) . 6 ?
O2 M2FE O2 89.70(4) 3 6 ?
O2 M2FE O2 171.6(5) 7 6 ?
F1 M2FE O4 180.0 10_454 9_445 ?
O2 M2FE O4 94.2(3) . 9_445 ?
O2 M2FE O4 94.2(3) 3 9_445 ?
O2 M2FE O4 94.2(3) 7 9_445 ?
O2 M2FE O4 94.2(3) 6 9_445 ?
F1 M2FE Ba1 59.56(11) 10_454 17 ?
O2 M2FE Ba1 127.4(2) . 17 ?
O2 M2FE Ba1 47.07(12) 3 17 ?
O2 M2FE Ba1 52.67(11) 7 17 ?
O2 M2FE Ba1 122.2(2) 6 17 ?
O4 M2FE Ba1 120.44(11) 9_445 17 ?
F1 M2FE Ba1 59.56(11) 10_454 26_545 ?
O2 M2FE Ba1 122.2(2) . 26_545 ?
O2 M2FE Ba1 52.67(11) 3 26_545 ?
O2 M2FE Ba1 127.4(2) 7 26_545 ?
O2 M2FE Ba1 47.07(12) 6 26_545 ?
O4 M2FE Ba1 120.44(11) 9_445 26_545 ?
Ba1 M2FE Ba1 75.13(10) 17 26_545 ?
F1 M2FE Ba1 59.56(11) 10_454 10_454 ?
O2 M2FE Ba1 52.66(11) . 10_454 ?
O2 M2FE Ba1 122.2(2) 3 10_454 ?
O2 M2FE Ba1 47.07(12) 7 10_454 ?
O2 M2FE Ba1 127.4(2) 6 10_454 ?
O4 M2FE Ba1 120.44(11) 9_445 10_454 ?
Ba1 M2FE Ba1 75.13(10) 17 10_454 ?
Ba1 M2FE Ba1 119.1(2) 26_545 10_454 ?
F1 M2FE Ba1 59.56(11) 10_454 . ?
O2 M2FE Ba1 47.07(12) . . ?
O2 M2FE Ba1 127.4(2) 3 . ?
O2 M2FE Ba1 122.2(2) 7 . ?
O2 M2FE Ba1 52.67(11) 6 . ?
O4 M2FE Ba1 120.44(11) 9_445 . ?
Ba1 M2FE Ba1 119.1(2) 17 . ?
Ba1 M2FE Ba1 75.13(10) 26_545 . ?
Ba1 M2FE Ba1 75.13(10) 10_454 . ?
O2 As3 O2 96.94(10) 29 . ?
O2 As3 O3 93.44(7) 29 . ?
O2 As3 O3 93.44(8) . . ?
O2 As3 Ba1 49.10(5) 29 . ?
O2 As3 Ba1 49.10(5) . . ?
O3 As3 Ba1 104.27(8) . . ?
O2 As3 Ba1 99.88(5) 29 10_454 ?
O2 As3 Ba1 47.68(5) . 10_454 ?
O3 As3 Ba1 45.85(5) . 10_454 ?
Ba1 As3 Ba1 75.062(6) . 10_454 ?
O2 As3 Ba1 47.69(5) 29 26 ?
O2 As3 Ba1 99.88(5) . 26 ?
O3 As3 Ba1 45.85(5) . 26 ?
Ba1 As3 Ba1 75.062(6) . 26 ?
Ba1 As3 Ba1 68.705(8) 10_454 26 ?
M2FE F1 M2FE 180.0 26 10_554 ?
M2FE F1 M2TI 0.0 26 26 ?
M2FE F1 M2TI 180.0 10_554 26 ?
M2FE F1 M2TI 180.0 26 10_554 ?
M2FE F1 M2TI 0.0 10_554 10_554 ?
M2TI F1 M2TI 180.0 26 10_554 ?
M2FE F1 Ba1 90.0 26 17_665 ?
M2FE F1 Ba1 90.0 10_554 17_665 ?
M2TI F1 Ba1 90.0 26 17_665 ?
M2TI F1 Ba1 90.0 10_554 17_665 ?
M2FE F1 Ba1 90.0 26 26 ?
M2FE F1 Ba1 90.0 10_554 26 ?
M2TI F1 Ba1 90.0 26 26 ?
M2TI F1 Ba1 90.0 10_554 26 ?
Ba1 F1 Ba1 90.0 17_665 26 ?
M2FE F1 Ba1 90.0 26 10_554 ?
M2FE F1 Ba1 90.0 10_554 10_554 ?
M2TI F1 Ba1 90.0 26 10_554 ?
M2TI F1 Ba1 90.0 10_554 10_554 ?
Ba1 F1 Ba1 90.0 17_665 10_554 ?
Ba1 F1 Ba1 180.0 26 10_554 ?
M2FE F1 Ba1 90.0 26 . ?
M2FE F1 Ba1 90.0 10_554 . ?
M2TI F1 Ba1 90.0 26 . ?
M2TI F1 Ba1 90.0 10_554 . ?
Ba1 F1 Ba1 180.0 17_665 . ?
Ba1 F1 Ba1 90.0 26 . ?
Ba1 F1 Ba1 90.0 10_554 . ?
As3 O2 M2FE 141.5(3) . . ?
As3 O2 M2TI 134.80(15) . . ?
M2FE O2 M2TI 6.7(3) . . ?
As3 O2 Ba1 102.77(6) . . ?
M2FE O2 Ba1 101.72(17) . . ?
M2TI O2 Ba1 105.83(10) . . ?
As3 O2 Ba1 106.74(6) . 10_454 ?
M2FE O2 Ba1 95.55(15) . 10_454 ?
M2TI O2 Ba1 99.40(9) . 10_454 ?
Ba1 O2 Ba1 104.01(5) . 10_454 ?
As3 O3 As3 127.12(16) . 3_565 ?
As3 O3 Ba1 107.07(4) . 10_454 ?
As3 O3 Ba1 107.07(4) 3_565 10_454 ?
As3 O3 Ba1 107.07(4) . 26 ?
As3 O3 Ba1 107.07(4) 3_565 26 ?
Ba1 O3 Ba1 97.49(9) 10_454 26 ?
M2TI F4 M2TI 180.0 10_554 9_554 ?
M2TI F4 M2FE 0.0 10_554 10_554 ?
M2TI F4 M2FE 180.0 9_554 10_554 ?
M2TI F4 M2FE 180.0 10_554 9_554 ?
M2TI F4 M2FE 0.0 9_554 9_554 ?
M2FE F4 M2FE 180.0 10_554 9_554 ?
 
_refine_diff_density_max    0.552
_refine_diff_density_min   -0.395
_refine_diff_density_rms    0.117



