 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'graeserite'
_chemical_compound_source         'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_analytical
;      
As0.60 Ba0.19 Cr0.05 Fe2.71 H0.73 O14 Pb0.01
Sb0.36 Ti3.68 V0.57
; 
_chemical_formula_sum
 'As0.69 Ba0.23 Fe0.94 O14 Sb0.31 Ti6.06' 
_chemical_formula_weight          687.89

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'
 'Sb'  'Sb'  -0.5866   1.5461
 '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'
 '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'
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_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'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    5.0225(7)
_cell_length_b                    14.3114(18)
_cell_length_c                    7.1743(9)
_cell_angle_alpha                 90
_cell_angle_beta                  104.878(3)
_cell_angle_gamma                 90
_cell_volume                      498.39(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1182
_cell_measurement_theta_min       2.94
_cell_measurement_theta_max       26.22
 
_exptl_crystal_description        'blocky'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.584          
_exptl_crystal_F_000              642.7
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.07
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     10.020
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.705
_exptl_absorpt_correction_T_max   0.835
_exptl_absorpt_process_details    'SADABS 2016/2 (Krause et al., 2015)'
_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             1361
_diffrn_reflns_av_unetI/netI      0.0208
_diffrn_reflns_av_R_equivalents   0.0211
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.938
_diffrn_reflns_theta_max          26.219
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.830
_diffrn_measured_fraction_theta_full  0.925
_diffrn_reflns_Laue_measured_fraction_max    0.830
_diffrn_reflns_Laue_measured_fraction_full   0.925
_diffrn_reflns_point_group_measured_fraction_max   0.830
_diffrn_reflns_point_group_measured_fraction_full  0.925
_reflns_number_total              439
_reflns_number_gt                 428
_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_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)+18.2049P] 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      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          439
_refine_ls_number_parameters      68
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0413
_refine_ls_R_factor_gt            0.0399
_refine_ls_wR_factor_ref          0.0865
_refine_ls_wR_factor_gt           0.0855
_refine_ls_goodness_of_fit_ref    1.288
_refine_ls_restrained_S_all       1.288
_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
M1TI Ti 0.000000 0.500000 0.500000 0.0102(8) Uani 1 4 d S T P . .
M2TI Ti -0.500000 0.61918(13) 0.500000 0.0086(6) Uani 0.71(5) 2 d S T P . .
M2FE Fe -0.500000 0.61918(13) 0.500000 0.0086(6) Uani 0.29(5) 2 d S T P . .
M3TI Ti -0.3810(3) 0.80959(9) 0.81403(17) 0.0087(5) Uani 0.91(4) 1 d . . P . .
M3FE Fe -0.3810(3) 0.80959(9) 0.81403(17) 0.0087(5) Uani 0.09(4) 1 d . . P . .
As As -0.253(5) 0.500000 0.914(3) 0.012(2) Uani 0.345(13) 2 d S T P . .
Sb Sb -0.306(7) 0.500000 0.930(5) 0.012(2) Uani 0.155(13) 2 d S T P . .
O1 O -0.2712(11) 0.9021(4) 0.6618(8) 0.0157(13) Uani 1 1 d . . . . .
O2 O -0.2674(11) 0.7034(4) 0.6785(7) 0.0141(13) Uani 1 1 d . . . . .
O3 O -0.500000 0.7122(5) 0.000000 0.0120(17) Uani 1 2 d S T P . .
O4 O -0.500000 0.9017(5) 0.000000 0.0161(18) Uani 1 2 d S T P . .
O5 O -0.2801(16) 0.500000 0.6486(11) 0.0172(19) Uani 1 2 d S T P . .
Ba Ba -0.493(3) 0.500000 -0.0123(19) 0.0096(18) Uiso 0.116(3) 2 d S . 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
M1TI O5 1.971(8) . ?
M1TI O5 1.971(8) 5_566 ?
M1TI O1 1.986(6) 8_565 ?
M1TI O1 1.986(6) 4_446 ?
M1TI O1 1.986(5) 7_466 ?
M1TI O1 1.986(5) 3_545 ?
M1TI M2TI 3.0357(11) . ?
M1TI M2TI 3.0358(11) 5_466 ?
M1TI M2TI 3.0358(11) 1_655 ?
M1TI M2TI 3.0358(11) 5_566 ?
M1TI Ba 3.762(14) 5_465 ?
M2TI O2 1.921(5) . ?
M2TI O2 1.921(5) 2_456 ?
M2TI O1 2.027(5) 8_465 ?
M2TI O1 2.027(5) 7_466 ?
M2TI O5 2.159(5) 5_466 ?
M2TI O5 2.159(5) . ?
M2TI Ba 3.884(11) 5_465 ?
M2TI Ba 3.884(11) 1_556 ?
M2TI Ba 4.060(11) . ?
M2TI Ba 4.060(11) 5_466 ?
M3TI O1 1.887(5) . ?
M3TI O2 1.944(5) 8_465 ?
M3TI O2 1.966(5) . ?
M3TI O3 2.0562(17) 7_466 ?
M3TI O4 2.070(5) 1_556 ?
M3TI O3 2.119(5) 1_556 ?
M3TI M3TI 3.0357(15) 8_565 ?
M3TI M3TI 3.0358(15) 8_465 ?
M3TI M3TI 3.156(2) 7_467 ?
M3TI M3TI 3.192(2) 2_457 ?
M3TI Sb 3.28(2) 7_467 ?
M3TI Ba 3.395(9) 3_556 ?
As Ba 1.44(2) 1_556 ?
As Ba 1.61(2) 5_466 ?
As O5 1.87(2) . ?
As O4 1.889(17) 7_466 ?
As O4 1.889(17) 3_546 ?
As As 2.52(5) 5_567 ?
As Sb 2.73(2) 5_467 ?
As Sb 2.74(2) 5_567 ?
As Ba 3.63(3) 5_566 ?
As Ba 3.71(2) 1_656 ?
Sb Ba 1.12(3) 1_556 ?
Sb Ba 1.29(3) 5_466 ?
Sb O4 2.05(3) 7_466 ?
Sb O4 2.05(3) 3_546 ?
Sb O5 2.06(3) . ?
Sb Sb 2.40(5) 5_467 ?
Sb Sb 2.98(7) 5_567 ?
Sb Ba 3.91(4) 5_566 ?
O1 Ba 2.775(13) 3_556 ?
O1 Ba 2.887(13) 7_466 ?
O1 Ba 4.992(14) 3_456 ?
O2 Ba 3.996(10) 1_556 ?
O2 Ba 4.140(10) 5_466 ?
O2 Ba 4.823(9) 3_556 ?
O2 Ba 4.884(9) 7_466 ?
O2 Ba 4.909(13) 1_656 ?
O2 Ba 4.909(13) 5_566 ?
O3 Ba 3.039(7) . ?
O3 Ba 3.039(7) 5_465 ?
O3 Ba 4.795(10) 7_465 ?
O3 Ba 4.795(10) 3_455 ?
O3 Ba 4.855(10) 3 ?
O3 Ba 4.855(10) 7_365 ?
O4 Ba 2.829(13) 7_465 ?
O4 Ba 2.829(13) 3_455 ?
O4 Ba 2.931(13) 3 ?
O4 Ba 2.931(13) 7_365 ?
O5 Ba 2.898(15) 1_556 ?
O5 Ba 3.104(14) 5_466 ?
O5 Ba 4.075(17) 1_656 ?
O5 Ba 4.085(17) 5_566 ?
O5 Ba 4.412(15) 5_465 ?
O5 Ba 4.585(15) . ?
Ba Ba 0.21(2) 5_465 ?
 
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 M1TI O5 180.0 . 5_566 ?
O5 M1TI O1 94.0(2) . 8_565 ?
O5 M1TI O1 86.0(2) 5_566 8_565 ?
O5 M1TI O1 86.0(2) . 4_446 ?
O5 M1TI O1 94.0(2) 5_566 4_446 ?
O1 M1TI O1 180.0 8_565 4_446 ?
O5 M1TI O1 86.0(2) . 7_466 ?
O5 M1TI O1 94.0(2) 5_566 7_466 ?
O1 M1TI O1 90.3(3) 8_565 7_466 ?
O1 M1TI O1 89.7(3) 4_446 7_466 ?
O5 M1TI O1 94.0(2) . 3_545 ?
O5 M1TI O1 86.0(2) 5_566 3_545 ?
O1 M1TI O1 89.7(3) 8_565 3_545 ?
O1 M1TI O1 90.3(3) 4_446 3_545 ?
O1 M1TI O1 180.0 7_466 3_545 ?
O5 M1TI M2TI 45.15(14) . . ?
O5 M1TI M2TI 134.85(14) 5_566 . ?
O1 M1TI M2TI 87.61(16) 8_565 . ?
O1 M1TI M2TI 92.39(16) 4_446 . ?
O1 M1TI M2TI 41.35(16) 7_466 . ?
O1 M1TI M2TI 138.65(16) 3_545 . ?
O5 M1TI M2TI 45.15(14) . 5_466 ?
O5 M1TI M2TI 134.85(14) 5_566 5_466 ?
O1 M1TI M2TI 138.65(16) 8_565 5_466 ?
O1 M1TI M2TI 41.35(16) 4_446 5_466 ?
O1 M1TI M2TI 92.39(16) 7_466 5_466 ?
O1 M1TI M2TI 87.61(16) 3_545 5_466 ?
M2TI M1TI M2TI 68.37(6) . 5_466 ?
O5 M1TI M2TI 134.85(14) . 1_655 ?
O5 M1TI M2TI 45.15(14) 5_566 1_655 ?
O1 M1TI M2TI 41.35(16) 8_565 1_655 ?
O1 M1TI M2TI 138.65(16) 4_446 1_655 ?
O1 M1TI M2TI 87.61(16) 7_466 1_655 ?
O1 M1TI M2TI 92.39(16) 3_545 1_655 ?
M2TI M1TI M2TI 111.63(6) . 1_655 ?
M2TI M1TI M2TI 180.00(6) 5_466 1_655 ?
O5 M1TI M2TI 134.85(14) . 5_566 ?
O5 M1TI M2TI 45.15(14) 5_566 5_566 ?
O1 M1TI M2TI 92.39(16) 8_565 5_566 ?
O1 M1TI M2TI 87.61(16) 4_446 5_566 ?
O1 M1TI M2TI 138.65(16) 7_466 5_566 ?
O1 M1TI M2TI 41.35(16) 3_545 5_566 ?
M2TI M1TI M2TI 180.0 . 5_566 ?
M2TI M1TI M2TI 111.63(6) 5_466 5_566 ?
M2TI M1TI M2TI 68.37(6) 1_655 5_566 ?
O5 M1TI Ba 95.5(3) . 5_465 ?
O5 M1TI Ba 84.5(3) 5_566 5_465 ?
O1 M1TI Ba 134.07(16) 8_565 5_465 ?
O1 M1TI Ba 45.93(16) 4_446 5_465 ?
O1 M1TI Ba 45.93(17) 7_466 5_465 ?
O1 M1TI Ba 134.07(17) 3_545 5_465 ?
M2TI M1TI Ba 68.75(16) . 5_465 ?
M2TI M1TI Ba 68.75(16) 5_466 5_465 ?
M2TI M1TI Ba 111.25(16) 1_655 5_465 ?
M2TI M1TI Ba 111.25(16) 5_566 5_465 ?
O2 M2TI O2 102.2(3) . 2_456 ?
O2 M2TI O1 95.5(2) . 8_465 ?
O2 M2TI O1 95.4(2) 2_456 8_465 ?
O2 M2TI O1 95.4(2) . 7_466 ?
O2 M2TI O1 95.5(2) 2_456 7_466 ?
O1 M2TI O1 162.7(3) 8_465 7_466 ?
O2 M2TI O5 166.3(2) . 5_466 ?
O2 M2TI O5 91.2(2) 2_456 5_466 ?
O1 M2TI O5 80.2(3) 8_465 5_466 ?
O1 M2TI O5 86.1(3) 7_466 5_466 ?
O2 M2TI O5 91.2(2) . . ?
O2 M2TI O5 166.3(2) 2_456 . ?
O1 M2TI O5 86.1(3) 8_465 . ?
O1 M2TI O5 80.2(3) 7_466 . ?
O5 M2TI O5 75.6(3) 5_466 . ?
O2 M2TI M1TI 135.57(15) . 1_455 ?
O2 M2TI M1TI 89.50(16) 2_456 1_455 ?
O1 M2TI M1TI 40.35(16) 8_465 1_455 ?
O1 M2TI M1TI 126.37(17) 7_466 1_455 ?
O5 M2TI M1TI 40.3(2) 5_466 1_455 ?
O5 M2TI M1TI 82.78(19) . 1_455 ?
O2 M2TI M1TI 89.50(16) . . ?
O2 M2TI M1TI 135.57(15) 2_456 . ?
O1 M2TI M1TI 126.37(17) 8_465 . ?
O1 M2TI M1TI 40.35(16) 7_466 . ?
O5 M2TI M1TI 82.78(19) 5_466 . ?
O5 M2TI M1TI 40.3(2) . . ?
M1TI M2TI M1TI 111.63(6) 1_455 . ?
O2 M2TI Ba 137.7(2) . 5_465 ?
O2 M2TI Ba 79.2(2) 2_456 5_465 ?
O1 M2TI Ba 126.7(2) 8_465 5_465 ?
O1 M2TI Ba 43.1(3) 7_466 5_465 ?
O5 M2TI Ba 47.4(3) 5_466 5_465 ?
O5 M2TI Ba 89.0(2) . 5_465 ?
M1TI M2TI Ba 86.39(18) 1_455 5_465 ?
M1TI M2TI Ba 64.5(2) . 5_465 ?
O2 M2TI Ba 79.2(2) . 1_556 ?
O2 M2TI Ba 137.7(2) 2_456 1_556 ?
O1 M2TI Ba 43.1(3) 8_465 1_556 ?
O1 M2TI Ba 126.7(2) 7_466 1_556 ?
O5 M2TI Ba 89.0(2) 5_466 1_556 ?
O5 M2TI Ba 47.4(3) . 1_556 ?
M1TI M2TI Ba 64.5(2) 1_455 1_556 ?
M1TI M2TI Ba 86.39(18) . 1_556 ?
Ba M2TI Ba 127.91(17) 5_465 1_556 ?
O2 M2TI Ba 136.2(2) . . ?
O2 M2TI Ba 78.8(2) 2_456 . ?
O1 M2TI Ba 128.2(2) 8_465 . ?
O1 M2TI Ba 41.8(3) 7_466 . ?
O5 M2TI Ba 49.0(2) 5_466 . ?
O5 M2TI Ba 89.6(2) . . ?
M1TI M2TI Ba 87.90(17) 1_455 . ?
M1TI M2TI Ba 64.18(19) . . ?
Ba M2TI Ba 1.6(3) 5_465 . ?
Ba M2TI Ba 129.10(5) 1_556 . ?
O2 M2TI Ba 78.8(2) . 5_466 ?
O2 M2TI Ba 136.2(2) 2_456 5_466 ?
O1 M2TI Ba 41.8(3) 8_465 5_466 ?
O1 M2TI Ba 128.2(2) 7_466 5_466 ?
O5 M2TI Ba 89.6(2) 5_466 5_466 ?
O5 M2TI Ba 49.0(2) . 5_466 ?
M1TI M2TI Ba 64.18(19) 1_455 5_466 ?
M1TI M2TI Ba 87.90(17) . 5_466 ?
Ba M2TI Ba 129.10(5) 5_465 5_466 ?
Ba M2TI Ba 1.6(3) 1_556 5_466 ?
Ba M2TI Ba 130.32(16) . 5_466 ?
O1 M3TI O2 100.4(2) . 8_465 ?
O1 M3TI O2 95.2(2) . . ?
O2 M3TI O2 93.3(2) 8_465 . ?
O1 M3TI O3 96.9(2) . 7_466 ?
O2 M3TI O3 162.4(2) 8_465 7_466 ?
O2 M3TI O3 82.2(2) . 7_466 ?
O1 M3TI O4 95.8(2) . 1_556 ?
O2 M3TI O4 88.11(17) 8_465 1_556 ?
O2 M3TI O4 168.4(2) . 1_556 ?
O3 M3TI O4 93.04(14) 7_466 1_556 ?
O1 M3TI O3 176.2(2) . 1_556 ?
O2 M3TI O3 81.08(16) 8_465 1_556 ?
O2 M3TI O3 88.2(2) . 1_556 ?
O3 M3TI O3 81.81(13) 7_466 1_556 ?
O4 M3TI O3 80.7(2) 1_556 1_556 ?
O1 M3TI M3TI 91.70(17) . 8_565 ?
O2 M3TI M3TI 131.75(17) 8_465 8_565 ?
O2 M3TI M3TI 38.79(16) . 8_565 ?
O3 M3TI M3TI 44.17(14) 7_466 8_565 ?
O4 M3TI M3TI 137.19(5) 1_556 8_565 ?
O3 M3TI M3TI 89.86(13) 1_556 8_565 ?
O1 M3TI M3TI 139.39(17) . 8_465 ?
O2 M3TI M3TI 39.32(16) 8_465 8_465 ?
O2 M3TI M3TI 84.89(17) . 8_465 ?
O3 M3TI M3TI 123.14(17) 7_466 8_465 ?
O4 M3TI M3TI 88.97(13) 1_556 8_465 ?
O3 M3TI M3TI 42.55(5) 1_556 8_465 ?
M3TI M3TI M3TI 111.63(8) 8_565 8_465 ?
O1 M3TI M3TI 138.45(18) . 7_467 ?
O2 M3TI M3TI 121.14(17) 8_465 7_467 ?
O2 M3TI M3TI 83.66(16) . 7_467 ?
O3 M3TI M3TI 41.65(14) 7_466 7_467 ?
O4 M3TI M3TI 85.75(14) 1_556 7_467 ?
O3 M3TI M3TI 40.16(3) 1_556 7_467 ?
M3TI M3TI M3TI 62.03(5) 8_565 7_467 ?
M3TI M3TI M3TI 82.04(6) 8_465 7_467 ?
O1 M3TI M3TI 135.38(17) . 2_457 ?
O2 M3TI M3TI 82.99(16) 8_465 2_457 ?
O2 M3TI M3TI 129.21(16) . 2_457 ?
O3 M3TI M3TI 86.76(5) 7_466 2_457 ?
O4 M3TI M3TI 39.55(17) 1_556 2_457 ?
O3 M3TI M3TI 41.13(16) 1_556 2_457 ?
M3TI M3TI M3TI 119.17(4) 8_565 2_457 ?
M3TI M3TI M3TI 60.83(4) 8_465 2_457 ?
M3TI M3TI M3TI 57.14(4) 7_467 2_457 ?
O1 M3TI Sb 69.9(5) . 7_467 ?
O2 M3TI Sb 117.7(6) 8_465 7_467 ?
O2 M3TI Sb 147.1(5) . 7_467 ?
O3 M3TI Sb 71.2(6) 7_466 7_467 ?
O4 M3TI Sb 36.9(5) 1_556 7_467 ?
O3 M3TI Sb 106.3(5) 1_556 7_467 ?
M3TI M3TI Sb 110.4(5) 8_565 7_467 ?
M3TI M3TI Sb 125.8(4) 8_465 7_467 ?
M3TI M3TI Sb 88.8(6) 7_467 7_467 ?
M3TI M3TI Sb 69.4(4) 2_457 7_467 ?
O1 M3TI Ba 54.8(3) . 3_556 ?
O2 M3TI Ba 131.7(3) 8_465 3_556 ?
O2 M3TI Ba 126.1(3) . 3_556 ?
O3 M3TI Ba 62.2(3) 7_466 3_556 ?
O4 M3TI Ba 59.1(2) 1_556 3_556 ?
O3 M3TI Ba 121.7(2) 1_556 3_556 ?
M3TI M3TI Ba 93.1(2) 8_565 3_556 ?
M3TI M3TI Ba 148.0(2) 8_465 3_556 ?
M3TI M3TI Ba 92.8(2) 7_467 3_556 ?
M3TI M3TI Ba 89.8(2) 2_457 3_556 ?
Sb M3TI Ba 22.2(5) 7_467 3_556 ?
Ba As Ba 4.2(11) 1_556 5_466 ?
Ba As O5 121.6(18) 1_556 . ?
Ba As O5 125.9(15) 5_466 . ?
Ba As O4 115.9(10) 1_556 7_466 ?
Ba As O4 113.4(8) 5_466 7_466 ?
O5 As O4 101.6(7) . 7_466 ?
Ba As O4 115.9(10) 1_556 3_546 ?
Ba As O4 113.4(8) 5_466 3_546 ?
O5 As O4 101.6(7) . 3_546 ?
O4 As O4 96.3(11) 7_466 3_546 ?
Ba As As 131(2) 1_556 5_567 ?
Ba As As 126.6(17) 5_466 5_567 ?
O5 As As 107.5(11) . 5_567 ?
O4 As As 48.1(6) 7_466 5_567 ?
O4 As As 48.1(6) 3_546 5_567 ?
Ba As Sb 2.5(16) 1_556 5_467 ?
Ba As Sb 1.7(12) 5_466 5_467 ?
O5 As Sb 124.1(6) . 5_467 ?
O4 As Sb 114.4(5) 7_466 5_467 ?
O4 As Sb 114.4(5) 3_546 5_467 ?
As As Sb 128.3(7) 5_567 5_467 ?
Ba As Sb 135.9(12) 1_556 5_567 ?
Ba As Sb 131.7(8) 5_466 5_567 ?
O5 As Sb 102.4(10) . 5_567 ?
O4 As Sb 48.4(5) 7_466 5_567 ?
O4 As Sb 48.4(5) 3_546 5_567 ?
As As Sb 5.1(11) 5_567 5_567 ?
Sb As Sb 133.4(6) 5_467 5_567 ?
Ba As Ba 148.3(15) 1_556 5_566 ?
Ba As Ba 144.1(13) 5_466 5_566 ?
O5 As Ba 90.1(7) . 5_566 ?
O4 As Ba 50.5(5) 7_466 5_566 ?
O4 As Ba 50.5(5) 3_546 5_566 ?
As As Ba 17.5(6) 5_567 5_566 ?
Sb As Ba 145.8(3) 5_467 5_566 ?
Sb As Ba 12.4(6) 5_567 5_566 ?
Ba As Ba 151.2(17) 1_556 1_656 ?
Ba As Ba 147.0(12) 5_466 1_656 ?
O5 As Ba 87.2(7) . 1_656 ?
O4 As Ba 51.3(5) 7_466 1_656 ?
O4 As Ba 51.3(5) 3_546 1_656 ?
As As Ba 20.4(6) 5_567 1_656 ?
Sb As Ba 148.7(3) 5_467 1_656 ?
Sb As Ba 15.3(7) 5_567 1_656 ?
Ba As Ba 2.9(4) 5_566 1_656 ?
Ba Sb Ba 5.3(13) 1_556 5_466 ?
Ba Sb O4 124.0(15) 1_556 7_466 ?
Ba Sb O4 120.9(16) 5_466 7_466 ?
Ba Sb O4 124.0(15) 1_556 3_546 ?
Ba Sb O4 120.9(16) 5_466 3_546 ?
O4 Sb O4 86.7(14) 7_466 3_546 ?
Ba Sb O5 129(3) 1_556 . ?
Ba Sb O5 135(3) 5_466 . ?
O4 Sb O5 90.4(9) 7_466 . ?
O4 Sb O5 90.4(9) 3_546 . ?
Ba Sb Sb 2.8(7) 1_556 5_467 ?
Ba Sb Sb 2.4(6) 5_466 5_467 ?
O4 Sb Sb 122.4(15) 7_466 5_467 ?
O4 Sb Sb 122.4(15) 3_546 5_467 ?
O5 Sb Sb 132(3) . 5_467 ?
Ba Sb As 2.5(17) 1_556 5_467 ?
Ba Sb As 2.8(17) 5_466 5_467 ?
O4 Sb As 122.6(7) 7_466 5_467 ?
O4 Sb As 122.6(7) 3_546 5_467 ?
O5 Sb As 131.8(12) . 5_467 ?
Sb Sb As 0.3(16) 5_467 5_467 ?
Ba Sb As 136(2) 1_556 5_567 ?
Ba Sb As 131(2) 5_466 5_567 ?
O4 Sb As 43.5(7) 7_466 5_567 ?
O4 Sb As 43.5(7) 3_546 5_567 ?
O5 Sb As 94.8(10) . 5_567 ?
Sb Sb As 133(2) 5_467 5_567 ?
As Sb As 133.4(6) 5_467 5_567 ?
Ba Sb Sb 140(3) 1_556 5_567 ?
Ba Sb Sb 135(3) 5_466 5_567 ?
O4 Sb Sb 43.3(7) 7_466 5_567 ?
O4 Sb Sb 43.3(7) 3_546 5_567 ?
O5 Sb Sb 90.5(12) . 5_567 ?
Sb Sb Sb 137(3) 5_467 5_567 ?
As Sb Sb 137.7(15) 5_467 5_567 ?
As Sb Sb 4.3(10) 5_567 5_567 ?
Ba Sb M3TI 86.6(11) 1_556 7_467 ?
Ba Sb M3TI 83.7(11) 5_466 7_467 ?
O4 Sb M3TI 37.3(4) 7_466 7_467 ?
O4 Sb M3TI 110.1(14) 3_546 7_467 ?
O5 Sb M3TI 117.8(5) . 7_467 ?
Sb Sb M3TI 85.1(11) 5_467 7_467 ?
As Sb M3TI 85.3(4) 5_467 7_467 ?
As Sb M3TI 69.9(6) 5_567 7_467 ?
Sb Sb M3TI 71.9(9) 5_567 7_467 ?
Ba Sb M3TI 86.6(11) 1_556 4_447 ?
Ba Sb M3TI 83.7(11) 5_466 4_447 ?
O4 Sb M3TI 110.1(14) 7_466 4_447 ?
O4 Sb M3TI 37.3(4) 3_546 4_447 ?
O5 Sb M3TI 117.8(5) . 4_447 ?
Sb Sb M3TI 85.1(11) 5_467 4_447 ?
As Sb M3TI 85.3(4) 5_467 4_447 ?
As Sb M3TI 69.9(6) 5_567 4_447 ?
Sb Sb M3TI 71.9(9) 5_567 4_447 ?
M3TI Sb M3TI 112.1(11) 7_467 4_447 ?
Ba Sb Ba 151(2) 1_556 5_566 ?
Ba Sb Ba 146(3) 5_466 5_566 ?
O4 Sb Ba 44.4(6) 7_466 5_566 ?
O4 Sb Ba 44.4(6) 3_546 5_566 ?
O5 Sb Ba 80.0(8) . 5_566 ?
Sb Sb Ba 148(2) 5_467 5_566 ?
As Sb Ba 148.3(9) 5_467 5_566 ?
As Sb Ba 14.8(5) 5_567 5_566 ?
Sb Sb Ba 10.5(7) 5_567 5_566 ?
M3TI Sb Ba 77.3(7) 7_467 5_566 ?
M3TI Sb Ba 77.3(7) 4_447 5_566 ?
M3TI O1 M1TI 128.5(3) . 3_455 ?
M3TI O1 M2TI 124.4(3) . 7_466 ?
M1TI O1 M2TI 98.3(2) 3_455 7_466 ?
M3TI O1 Ba 91.5(3) . 3_556 ?
M1TI O1 Ba 103.1(3) 3_455 3_556 ?
M2TI O1 Ba 106.9(4) 7_466 3_556 ?
M3TI O1 Ba 88.5(3) . 7_466 ?
M1TI O1 Ba 103.6(3) 3_455 7_466 ?
M2TI O1 Ba 110.2(4) 7_466 7_466 ?
Ba O1 Ba 3.5(5) 3_556 7_466 ?
M3TI O1 Ba 64.57(17) . 3_456 ?
M1TI O1 Ba 72.24(19) 3_455 3_456 ?
M2TI O1 Ba 170.4(2) 7_466 3_456 ?
Ba O1 Ba 74.5(3) 3_556 3_456 ?
Ba O1 Ba 71.5(4) 7_466 3_456 ?
M2TI O2 M3TI 129.2(3) . 8_565 ?
M2TI O2 M3TI 127.7(3) . . ?
M3TI O2 M3TI 101.9(2) 8_565 . ?
M2TI O2 Ba 72.7(2) . 1_556 ?
M3TI O2 Ba 92.4(3) 8_565 1_556 ?
M3TI O2 Ba 97.4(2) . 1_556 ?
M2TI O2 Ba 74.2(2) . 5_466 ?
M3TI O2 Ba 92.5(3) 8_565 5_466 ?
M3TI O2 Ba 95.3(2) . 5_466 ?
Ba O2 Ba 2.1(2) 1_556 5_466 ?
M2TI O2 Ba 155.8(3) . 3_556 ?
M3TI O2 Ba 74.0(2) 8_565 3_556 ?
M3TI O2 Ba 34.6(2) . 3_556 ?
Ba O2 Ba 118.3(3) 1_556 3_556 ?
Ba O2 Ba 116.36(13) 5_466 3_556 ?
M2TI O2 Ba 155.9(3) . 7_466 ?
M3TI O2 Ba 74.4(2) 8_565 7_466 ?
M3TI O2 Ba 33.0(2) . 7_466 ?
Ba O2 Ba 116.06(13) 1_556 7_466 ?
Ba O2 Ba 114.1(3) 5_466 7_466 ?
Ba O2 Ba 2.3(3) 3_556 7_466 ?
M2TI O2 Ba 101.8(2) . 1_656 ?
M3TI O2 Ba 31.07(16) 8_565 1_656 ?
M3TI O2 Ba 122.1(2) . 1_656 ?
Ba O2 Ba 67.78(16) 1_556 1_656 ?
Ba O2 Ba 68.6(3) 5_466 1_656 ?
Ba O2 Ba 102.4(3) 3_556 1_656 ?
Ba O2 Ba 102.27(11) 7_466 1_656 ?
M2TI O2 Ba 102.5(2) . 5_566 ?
M3TI O2 Ba 31.49(16) 8_565 5_566 ?
M3TI O2 Ba 120.3(2) . 5_566 ?
Ba O2 Ba 66.0(3) 1_556 5_566 ?
Ba O2 Ba 66.80(15) 5_466 5_566 ?
Ba O2 Ba 101.70(12) 3_556 5_566 ?
Ba O2 Ba 101.5(3) 7_466 5_566 ?
Ba O2 Ba 2.4(3) 1_656 5_566 ?
M3TI O3 M3TI 162.5(4) 8_464 7_466 ?
M3TI O3 M3TI 98.19(13) 8_464 2_456 ?
M3TI O3 M3TI 93.28(13) 7_466 2_456 ?
M3TI O3 M3TI 93.28(13) 8_464 1_554 ?
M3TI O3 M3TI 98.19(13) 7_466 1_554 ?
M3TI O3 M3TI 97.7(3) 2_456 1_554 ?
M3TI O3 Ba 81.1(3) 8_464 . ?
M3TI O3 Ba 81.4(3) 7_466 . ?
M3TI O3 Ba 133.1(3) 2_456 . ?
M3TI O3 Ba 129.2(3) 1_554 . ?
M3TI O3 Ba 81.4(3) 8_464 5_465 ?
M3TI O3 Ba 81.1(3) 7_466 5_465 ?
M3TI O3 Ba 129.2(3) 2_456 5_465 ?
M3TI O3 Ba 133.1(3) 1_554 5_465 ?
Ba O3 Ba 3.9(5) . 5_465 ?
M3TI O3 Ba 122.2(3) 8_464 7_465 ?
M3TI O3 Ba 74.2(2) 7_466 7_465 ?
M3TI O3 Ba 69.6(2) 2_456 7_465 ?
M3TI O3 Ba 38.63(19) 1_554 7_465 ?
Ba O3 Ba 148.13(13) . 7_465 ?
Ba O3 Ba 150.2(4) 5_465 7_465 ?
M3TI O3 Ba 74.2(2) 8_464 3_455 ?
M3TI O3 Ba 122.2(3) 7_466 3_455 ?
M3TI O3 Ba 38.63(19) 2_456 3_455 ?
M3TI O3 Ba 69.6(2) 1_554 3_455 ?
Ba O3 Ba 150.2(4) . 3_455 ?
Ba O3 Ba 148.13(13) 5_465 3_455 ?
Ba O3 Ba 61.6(3) 7_465 3_455 ?
M3TI O3 Ba 121.5(3) 8_464 3 ?
M3TI O3 Ba 74.7(2) 7_466 3 ?
M3TI O3 Ba 71.8(2) 2_456 3 ?
M3TI O3 Ba 36.53(19) 1_554 3 ?
Ba O3 Ba 146.8(4) . 3 ?
Ba O3 Ba 149.14(13) 5_465 3 ?
Ba O3 Ba 2.3(3) 7_465 3 ?
Ba O3 Ba 62.73(9) 3_455 3 ?
M3TI O3 Ba 74.7(2) 8_464 7_365 ?
M3TI O3 Ba 121.5(3) 7_466 7_365 ?
M3TI O3 Ba 36.53(19) 2_456 7_365 ?
M3TI O3 Ba 71.8(2) 1_554 7_365 ?
Ba O3 Ba 149.14(13) . 7_365 ?
Ba O3 Ba 146.8(4) 5_465 7_365 ?
Ba O3 Ba 62.73(9) 7_465 7_365 ?
Ba O3 Ba 2.3(3) 3_455 7_365 ?
Ba O3 Ba 63.9(3) 3 7_365 ?
As O4 As 83.7(11) 7_466 3_454 ?
As O4 Sb 8.1(10) 7_466 7_466 ?
As O4 Sb 88.1(5) 3_454 7_466 ?
As O4 Sb 88.1(5) 7_466 3_454 ?
As O4 Sb 8.1(10) 3_454 3_454 ?
Sb O4 Sb 93.3(14) 7_466 3_454 ?
As O4 M3TI 113.9(5) 7_466 1_554 ?
As O4 M3TI 123.0(7) 3_454 1_554 ?
Sb O4 M3TI 105.7(6) 7_466 1_554 ?
Sb O4 M3TI 127.1(10) 3_454 1_554 ?
As O4 M3TI 123.0(7) 7_466 2_456 ?
As O4 M3TI 113.9(5) 3_454 2_456 ?
Sb O4 M3TI 127.1(10) 7_466 2_456 ?
Sb O4 M3TI 105.7(6) 3_454 2_456 ?
M3TI O4 M3TI 100.9(3) 1_554 2_456 ?
As O4 Ba 27.2(5) 7_466 7_465 ?
As O4 Ba 98.5(6) 3_454 7_465 ?
Sb O4 Ba 19.1(6) 7_466 7_465 ?
Sb O4 Ba 105.2(7) 3_454 7_465 ?
M3TI O4 Ba 86.65(19) 1_554 7_465 ?
M3TI O4 Ba 133.8(3) 2_456 7_465 ?
As O4 Ba 98.5(6) 7_466 3_455 ?
As O4 Ba 27.2(5) 3_454 3_455 ?
Sb O4 Ba 105.2(7) 7_466 3_455 ?
Sb O4 Ba 19.1(6) 3_454 3_455 ?
M3TI O4 Ba 133.8(3) 1_554 3_455 ?
M3TI O4 Ba 86.65(19) 2_456 3_455 ?
Ba O4 Ba 120.4(4) 7_465 3_455 ?
As O4 Ba 30.3(6) 7_466 3 ?
As O4 Ba 98.5(6) 3_454 3 ?
Sb O4 Ba 22.2(7) 7_466 3 ?
Sb O4 Ba 105.5(6) 3_454 3 ?
M3TI O4 Ba 83.64(18) 1_554 3 ?
M3TI O4 Ba 136.2(3) 2_456 3 ?
Ba O4 Ba 3.6(5) 7_465 3 ?
Ba O4 Ba 121.4(3) 3_455 3 ?
As O4 Ba 98.5(6) 7_466 7_365 ?
As O4 Ba 30.3(6) 3_454 7_365 ?
Sb O4 Ba 105.5(6) 7_466 7_365 ?
Sb O4 Ba 22.2(7) 3_454 7_365 ?
M3TI O4 Ba 136.2(3) 1_554 7_365 ?
M3TI O4 Ba 83.64(18) 2_456 7_365 ?
Ba O4 Ba 121.4(3) 7_465 7_365 ?
Ba O4 Ba 3.6(5) 3_455 7_365 ?
Ba O4 Ba 122.6(4) 3 7_365 ?
As O5 M1TI 132.3(8) . . ?
As O5 Sb 7.6(15) . . ?
M1TI O5 Sb 139.9(11) . . ?
As O5 M2TI 113.4(4) . . ?
M1TI O5 M2TI 94.5(2) . . ?
Sb O5 M2TI 109.3(6) . . ?
As O5 M2TI 113.4(4) . 5_466 ?
M1TI O5 M2TI 94.5(2) . 5_466 ?
Sb O5 M2TI 109.3(6) . 5_466 ?
M2TI O5 M2TI 104.4(3) . 5_466 ?
As O5 Ba 25.0(7) . 1_556 ?
M1TI O5 Ba 157.3(5) . 1_556 ?
Sb O5 Ba 17.3(10) . 1_556 ?
M2TI O5 Ba 99.3(3) . 1_556 ?
M2TI O5 Ba 99.3(3) 5_466 1_556 ?
As O5 Ba 24.9(7) . 5_466 ?
M1TI O5 Ba 157.2(5) . 5_466 ?
Sb O5 Ba 17.2(11) . 5_466 ?
M2TI O5 Ba 99.4(3) . 5_466 ?
M2TI O5 Ba 99.4(3) 5_466 5_466 ?
Ba O5 Ba 0.1(6) 1_556 5_466 ?
As O5 Ba 65.5(7) . 1_656 ?
M1TI O5 Ba 66.7(3) . 1_656 ?
Sb O5 Ba 73.2(10) . 1_656 ?
M2TI O5 Ba 126.13(19) . 1_656 ?
M2TI O5 Ba 126.13(18) 5_466 1_656 ?
Ba O5 Ba 90.5(4) 1_556 1_656 ?
Ba O5 Ba 90.4(4) 5_466 1_656 ?
As O5 Ba 62.6(8) . 5_566 ?
M1TI O5 Ba 69.6(3) . 5_566 ?
Sb O5 Ba 70.3(10) . 5_566 ?
M2TI O5 Ba 126.68(18) . 5_566 ?
M2TI O5 Ba 126.68(18) 5_466 5_566 ?
Ba O5 Ba 87.6(4) 1_556 5_566 ?
Ba O5 Ba 87.5(4) 5_466 5_566 ?
Ba O5 Ba 2.9(3) 1_656 5_566 ?
As O5 Ba 169.6(8) . 5_465 ?
M1TI O5 Ba 58.1(3) . 5_465 ?
Sb O5 Ba 162.0(10) . 5_465 ?
M2TI O5 Ba 61.7(2) . 5_465 ?
M2TI O5 Ba 61.7(2) 5_466 5_465 ?
Ba O5 Ba 144.7(3) 1_556 5_465 ?
Ba O5 Ba 144.8(5) 5_466 5_465 ?
Ba O5 Ba 124.8(3) 1_656 5_465 ?
Ba O5 Ba 127.7(4) 5_566 5_465 ?
As O5 Ba 171.1(8) . . ?
M1TI O5 Ba 56.6(3) . . ?
Sb O5 Ba 163.4(10) . . ?
M2TI O5 Ba 62.3(2) . . ?
M2TI O5 Ba 62.3(2) 5_466 . ?
Ba O5 Ba 146.1(5) 1_556 . ?
Ba O5 Ba 146.2(3) 5_466 . ?
Ba O5 Ba 123.4(4) 1_656 . ?
Ba O5 Ba 126.3(2) 5_566 . ?
Ba O5 Ba 1.4(4) 5_465 . ?
Ba Ba Sb 145(9) 5_465 1_554 ?
Ba Ba Sb 30(8) 5_465 5_466 ?
Sb Ba Sb 174.7(13) 1_554 5_466 ?
Ba Ba As 145(9) 5_465 1_554 ?
Sb Ba As 0(3) 1_554 1_554 ?
Sb Ba As 175(3) 5_466 1_554 ?
Ba Ba As 31(8) 5_465 5_466 ?
Sb Ba As 176(3) 1_554 5_466 ?
Sb Ba As 1(3) 5_466 5_466 ?
As Ba As 175.8(11) 1_554 5_466 ?
Ba Ba O1 121(7) 5_465 3_444 ?
Sb Ba O1 88.8(17) 1_554 3_444 ?
Sb Ba O1 95.8(18) 5_466 3_444 ?
As Ba O1 88.8(11) 1_554 3_444 ?
As Ba O1 94.9(9) 5_466 3_444 ?
Ba Ba O1 121(7) 5_465 8_464 ?
Sb Ba O1 88.8(17) 1_554 8_464 ?
Sb Ba O1 95.8(18) 5_466 8_464 ?
As Ba O1 88.8(11) 1_554 8_464 ?
As Ba O1 94.9(9) 5_466 8_464 ?
O1 Ba O1 60.6(4) 3_444 8_464 ?
Ba Ba O4 118(7) 5_465 7_465 ?
Sb Ba O4 36.9(11) 1_554 7_465 ?
Sb Ba O4 139.9(14) 5_466 7_465 ?
As Ba O4 36.9(7) 1_554 7_465 ?
As Ba O4 140.6(6) 5_466 7_465 ?
O1 Ba O4 121.6(5) 3_444 7_465 ?
O1 Ba O4 91.3(3) 8_464 7_465 ?
Ba Ba O4 118(7) 5_465 3_545 ?
Sb Ba O4 36.9(11) 1_554 3_545 ?
Sb Ba O4 139.9(14) 5_466 3_545 ?
As Ba O4 36.9(7) 1_554 3_545 ?
As Ba O4 140.6(6) 5_466 3_545 ?
O1 Ba O4 91.3(3) 3_444 3_545 ?
O1 Ba O4 121.6(5) 8_464 3_545 ?
O4 Ba O4 59.6(4) 7_465 3_545 ?
Ba Ba O1 56(7) 5_465 7_466 ?
Sb Ba O1 94.6(18) 1_554 7_466 ?
Sb Ba O1 80.9(18) 5_466 7_466 ?
As Ba O1 94.6(12) 1_554 7_466 ?
As Ba O1 81.8(8) 5_466 7_466 ?
O1 Ba O1 176.5(5) 3_444 7_466 ?
O1 Ba O1 120.5(2) 8_464 7_466 ?
O4 Ba O1 61.9(3) 7_465 7_466 ?
O4 Ba O1 90.6(4) 3_545 7_466 ?
Ba Ba O1 56(7) 5_465 4_446 ?
Sb Ba O1 94.6(18) 1_554 4_446 ?
Sb Ba O1 80.9(18) 5_466 4_446 ?
As Ba O1 94.6(12) 1_554 4_446 ?
As Ba O1 81.8(8) 5_466 4_446 ?
O1 Ba O1 120.5(2) 3_444 4_446 ?
O1 Ba O1 176.5(5) 8_464 4_446 ?
O4 Ba O1 90.6(4) 7_465 4_446 ?
O4 Ba O1 61.9(3) 3_545 4_446 ?
O1 Ba O1 58.1(3) 7_466 4_446 ?
Ba Ba O5 178(9) 5_465 1_554 ?
Sb Ba O5 33(2) 1_554 1_554 ?
Sb Ba O5 152(2) 5_466 1_554 ?
As Ba O5 33.4(12) 1_554 1_554 ?
As Ba O5 150.9(11) 5_466 1_554 ?
O1 Ba O5 60.5(3) 3_444 1_554 ?
O1 Ba O5 60.5(3) 8_464 1_554 ?
O4 Ba O5 61.2(3) 7_465 1_554 ?
O4 Ba O5 61.2(3) 3_545 1_554 ?
O1 Ba O5 123.0(5) 7_466 1_554 ?
O1 Ba O5 123.0(5) 4_446 1_554 ?
Ba Ba O4 59(7) 5_465 3_445 ?
Sb Ba O4 146.1(10) 1_554 3_445 ?
Sb Ba O4 36.9(12) 5_466 3_445 ?
As Ba O4 146.1(7) 1_554 3_445 ?
As Ba O4 36.3(6) 5_466 3_445 ?
O1 Ba O4 61.9(3) 3_444 3_445 ?
O1 Ba O4 90.8(4) 8_464 3_445 ?
O4 Ba O4 176.4(5) 7_465 3_445 ?
O4 Ba O4 121.4(3) 3_545 3_445 ?
O1 Ba O4 114.5(4) 7_466 3_445 ?
O1 Ba O4 87.1(3) 4_446 3_445 ?
O5 Ba O4 122.4(4) 1_554 3_445 ?
Ba Ba O4 59(7) 5_465 7_365 ?
Sb Ba O4 146.1(10) 1_554 7_365 ?
Sb Ba O4 36.9(12) 5_466 7_365 ?
As Ba O4 146.1(7) 1_554 7_365 ?
As Ba O4 36.3(6) 5_466 7_365 ?
O1 Ba O4 90.8(4) 3_444 7_365 ?
O1 Ba O4 61.9(3) 8_464 7_365 ?
O4 Ba O4 121.4(3) 7_465 7_365 ?
O4 Ba O4 176.4(5) 3_545 7_365 ?
O1 Ba O4 87.1(3) 7_466 7_365 ?
O1 Ba O4 114.5(4) 4_446 7_365 ?
O5 Ba O4 122.4(4) 1_554 7_365 ?
O4 Ba O4 57.4(4) 3_445 7_365 ?
Ba Ba O3 88.1(2) 5_465 5_465 ?
Sb Ba O3 91.6(3) 1_554 5_465 ?
Sb Ba O3 88.3(2) 5_466 5_465 ?
As Ba O3 91.6(3) 1_554 5_465 ?
As Ba O3 88.3(2) 5_466 5_465 ?
O1 Ba O3 60.85(16) 3_444 5_465 ?
O1 Ba O3 121.5(4) 8_464 5_465 ?
O4 Ba O3 120.8(4) 7_465 5_465 ?
O4 Ba O3 61.23(18) 3_545 5_465 ?
O1 Ba O3 117.8(4) 7_466 5_465 ?
O1 Ba O3 59.72(17) 4_446 5_465 ?
O5 Ba O3 91.9(2) 1_554 5_465 ?
O4 Ba O3 60.17(19) 3_445 5_465 ?
O4 Ba O3 117.5(4) 7_365 5_465 ?
Ba Ba O3 88.1(2) 5_465 . ?
Sb Ba O3 91.6(3) 1_554 . ?
Sb Ba O3 88.3(2) 5_466 . ?
As Ba O3 91.6(3) 1_554 . ?
As Ba O3 88.3(2) 5_466 . ?
O1 Ba O3 121.5(4) 3_444 . ?
O1 Ba O3 60.85(16) 8_464 . ?
O4 Ba O3 61.23(18) 7_465 . ?
O4 Ba O3 120.8(4) 3_545 . ?
O1 Ba O3 59.72(17) 7_466 . ?
O1 Ba O3 117.8(4) 4_446 . ?
O5 Ba O3 91.9(2) 1_554 . ?
O4 Ba O3 117.5(4) 3_445 . ?
O4 Ba O3 60.17(19) 7_365 . ?
O3 Ba O3 176.1(5) 5_465 . ?
Ba Ba O5 2(8) 5_465 5_466 ?
Sb Ba O5 147(2) 1_554 5_466 ?
Sb Ba O5 28.2(19) 5_466 5_466 ?
As Ba O5 146.5(14) 1_554 5_466 ?
As Ba O5 29.3(9) 5_466 5_466 ?
O1 Ba O5 119.6(4) 3_444 5_466 ?
O1 Ba O5 119.6(4) 8_464 5_466 ?
O4 Ba O5 118.7(4) 7_465 5_466 ?
O4 Ba O5 118.7(4) 3_545 5_466 ?
O1 Ba O5 56.9(3) 7_466 5_466 ?
O1 Ba O5 56.9(3) 4_446 5_466 ?
O5 Ba O5 179.9(6) 1_554 5_466 ?
O4 Ba O5 57.7(3) 3_445 5_466 ?
O4 Ba O5 57.7(3) 7_365 5_466 ?
O3 Ba O5 88.1(2) 5_465 5_466 ?
O3 Ba O5 88.1(2) . 5_466 ?
Ba Ba M3TI 91(5) 5_465 3_444 ?
Sb Ba M3TI 108.8(11) 1_554 3_444 ?
Sb Ba M3TI 74.1(11) 5_466 3_444 ?
As Ba M3TI 108.8(7) 1_554 3_444 ?
As Ba M3TI 73.5(6) 5_466 3_444 ?
O1 Ba M3TI 33.74(15) 3_444 3_444 ?
O1 Ba M3TI 88.8(4) 8_464 3_444 ?
O4 Ba M3TI 145.7(4) 7_465 3_444 ?
O4 Ba M3TI 91.58(17) 3_545 3_444 ?
O1 Ba M3TI 143.2(4) 7_466 3_444 ?
O1 Ba M3TI 91.28(16) 4_446 3_444 ?
O5 Ba M3TI 89.6(3) 1_554 3_444 ?
O4 Ba M3TI 37.29(16) 3_445 3_444 ?
O4 Ba M3TI 88.6(4) 7_365 3_444 ?
O3 Ba M3TI 36.75(8) 5_465 3_444 ?
O3 Ba M3TI 143.4(5) . 3_444 ?
O5 Ba M3TI 90.5(3) 5_466 3_444 ?
Ba Ba M3TI 91(5) 5_465 8_464 ?
Sb Ba M3TI 108.8(11) 1_554 8_464 ?
Sb Ba M3TI 74.1(11) 5_466 8_464 ?
As Ba M3TI 108.8(7) 1_554 8_464 ?
As Ba M3TI 73.5(6) 5_466 8_464 ?
O1 Ba M3TI 88.8(4) 3_444 8_464 ?
O1 Ba M3TI 33.74(15) 8_464 8_464 ?
O4 Ba M3TI 91.58(17) 7_465 8_464 ?
O4 Ba M3TI 145.7(4) 3_545 8_464 ?
O1 Ba M3TI 91.28(16) 7_466 8_464 ?
O1 Ba M3TI 143.2(4) 4_446 8_464 ?
O5 Ba M3TI 89.6(3) 1_554 8_464 ?
O4 Ba M3TI 88.6(4) 3_445 8_464 ?
O4 Ba M3TI 37.29(16) 7_365 8_464 ?
O3 Ba M3TI 143.4(5) 5_465 8_464 ?
O3 Ba M3TI 36.75(8) . 8_464 ?
O5 Ba M3TI 90.5(3) 5_466 8_464 ?
M3TI Ba M3TI 106.8(4) 3_444 8_464 ?
Ba Ba M3TI 85(5) 5_465 7_466 ?
Sb Ba M3TI 74.3(11) 1_554 7_466 ?
Sb Ba M3TI 102.8(12) 5_466 7_466 ?
As Ba M3TI 74.3(7) 1_554 7_466 ?
As Ba M3TI 103.4(6) 5_466 7_466 ?
O1 Ba M3TI 149.3(4) 3_444 7_466 ?
O1 Ba M3TI 93.00(15) 8_464 7_466 ?
O4 Ba M3TI 37.34(15) 7_465 7_466 ?
O4 Ba M3TI 90.0(4) 3_545 7_466 ?
O1 Ba M3TI 33.62(15) 7_466 7_466 ?
O1 Ba M3TI 86.8(4) 4_446 7_466 ?
O5 Ba M3TI 93.9(3) 1_554 7_466 ?
O4 Ba M3TI 139.6(4) 3_445 7_466 ?
O4 Ba M3TI 89.63(18) 7_365 7_466 ?
O3 Ba M3TI 142.8(5) 5_465 7_466 ?
O3 Ba M3TI 36.65(8) . 7_466 ?
O5 Ba M3TI 86.0(3) 5_466 7_466 ?
M3TI Ba M3TI 176.5(4) 3_444 7_466 ?
M3TI Ba M3TI 73.39(4) 8_464 7_466 ?
 
_refine_diff_density_max    0.996
_refine_diff_density_min   -0.847
_refine_diff_density_rms    0.200



