 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'derbylite'
_chemical_compound_source         'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_analytical
;      
As0.21 Ba0.04 Cr0.02 Fe3.08 H1.00 O14 Sb0.76
Ti3.65 V0.23
; 
_chemical_formula_sum
 'As0.24 Ba0.04 Fe3.93 O14 Sb0.76 Ti3.07' 
_chemical_formula_weight         706.53

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'
 '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'
 'Sb'  'Sb'  -0.5866   1.5461
 '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            11
_space_group_name_H-M_alt         'P 21/m'
_space_group_name_Hall            '-P 2yb'
 
_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+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    7.1690(3)
_cell_length_b                    14.3515(7)
_cell_length_c                    4.9867(2)
_cell_angle_alpha                 90
_cell_angle_beta                  104.820(3)
_cell_angle_gamma                 90
_cell_volume                      495.99(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4741
_cell_measurement_theta_min       2.94
_cell_measurement_theta_max       35.45
 
_exptl_crystal_description        'prismatic'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.733         
_exptl_crystal_F_000              661.6
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.07
_exptl_absorpt_coefficient_mu     11.017
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.427
_exptl_absorpt_correction_T_max   0.534
_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             7432
_diffrn_reflns_av_unetI/netI      0.0232
_diffrn_reflns_av_R_equivalents   0.0230
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.839
_diffrn_reflns_theta_max          35.458
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.930
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.930
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.930
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              2172
_reflns_number_gt                 1955
_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)+(0.0627P)²+1.2572P] 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          2172
_refine_ls_number_parameters      116
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0402
_refine_ls_R_factor_gt            0.0352
_refine_ls_wR_factor_ref          0.1113
_refine_ls_wR_factor_gt           0.1076
_refine_ls_goodness_of_fit_ref    1.156
_refine_ls_restrained_S_all       1.156
_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 0.49648(8) 0.250000 0.74815(12) 0.00760(18) Uani 0.32(2) 2 d S T P . .
M1FE Fe 0.49648(8) 0.250000 0.74815(12) 0.00760(18) Uani 0.68(2) 2 d S T P . .
M2 Fe 0.50351(5) 0.13033(3) 0.24692(8) 0.00774(12) Uani 1 1 d . . . . .
M3FE Fe 0.81023(7) 0.05935(3) 0.86972(10) 0.00704(14) Uani 0.297(14) 1 d . . P . .
M3TI Ti 0.81023(7) 0.05935(3) 0.86972(10) 0.00704(14) Uani 0.703(14) 1 d . . P . .
M4FE Fe 0.81636(7) -0.06277(3) 0.37392(10) 0.00719(14) Uani 0.327(14) 1 d . . P . .
M4TI Ti 0.81636(7) -0.06277(3) 0.37392(10) 0.00719(14) Uani 0.673(14) 1 d . . P . .
SbA Sb 0.07554(5) 0.250000 0.04451(9) 0.01080(11) Uani 0.7539(12) 2 d S T P . .
SBB As 0.9223(3) 0.250000 0.4570(4) 0.01080(11) Uani 0.2461(12) 2 d S T P . .
O1 O 0.3468(4) 0.250000 0.0296(7) 0.0088(5) Uani 1 2 d S T P . .
O2 O 0.6800(3) -0.04488(15) -0.0090(4) 0.0069(3) Uani 1 1 d . . . . .
O3 O 0.6628(3) 0.15142(15) -0.0297(5) 0.0089(4) Uani 1 1 d . . . . .
O4 O 0.0014(3) 0.15077(17) 0.7598(4) 0.0092(4) Uani 1 1 d . . . . .
O5 O 0.0004(2) 0.03653(16) 0.2507(4) 0.0059(4) Uani 1 1 d . . . . .
O6 O 0.6821(3) 0.04397(15) 0.4884(4) 0.0072(3) Uani 1 1 d . . . . .
O7 O 0.3342(3) 0.15141(15) 0.5183(5) 0.0088(4) Uani 1 1 d . . . . .
OH8 O 0.6437(4) 0.250000 0.4576(7) 0.0085(5) Uani 1 2 d S T P . .
Ba Ba 0.0005(7) 0.250000 0.2475(11) 0.0114(18) Uiso 0.0446(19) 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 O1 1.973(3) 1_556 ?
M1TI O3 1.994(2) 4_566 ?
M1TI O3 1.994(2) 1_556 ?
M1TI O7 1.997(2) . ?
M1TI O7 1.997(2) 4_565 ?
M1TI OH8 1.999(3) . ?
M1TI M2 3.0123(6) 4_566 ?
M1TI M2 3.0123(6) 1_556 ?
M1TI M2 3.0437(6) 4_565 ?
M1TI M2 3.0437(6) . ?
M1TI Ba 3.786(5) . ?
M1TI Ba 3.828(5) 1_656 ?
M2 O6 1.959(2) . ?
M2 O2 1.961(2) 3_655 ?
M2 O3 2.026(2) . ?
M2 O7 2.058(2) . ?
M2 OH8 2.1267(19) . ?
M2 O1 2.183(2) . ?
M2 Ba 3.955(4) 1_655 ?
M2 Ba 3.995(4) . ?
M2 Ba 5.608(5) 1_656 ?
M2 Ba 5.621(5) 1_554 ?
M3TI O3 1.840(2) 1_556 ?
M3TI O6 1.901(2) . ?
M3TI O2 1.940(2) 1_556 ?
M3TI O5 2.0615(18) 1_656 ?
M3TI O4 2.070(2) 1_655 ?
M3TI O5 2.125(2) 3_656 ?
M3TI M4TI 3.0401(6) . ?
M3TI M4FE 3.0560(6) 1_556 ?
M3TI M3TI 3.1914(10) 3_757 ?
M3TI SbA 3.3190(5) 1_656 ?
M3TI Ba 3.403(3) 1_656 ?
M4TI O7 1.835(2) 3_656 ?
M4TI O2 1.927(2) . ?
M4TI O6 1.970(2) . ?
M4TI O5 2.0283(18) 3_656 ?
M4TI O4 2.048(2) 3_656 ?
M4TI O5 2.136(2) 1_655 ?
M4TI Ba 3.352(3) 3_656 ?
SbA Ba 1.262(5) . ?
SbA O1 1.965(3) . ?
SbA O4 1.985(2) 1_554 ?
SbA O4 1.985(2) 4_564 ?
SbA SBB 2.568(2) 1_455 ?
SbA SBB 2.854(2) 1_454 ?
SbA Ba 3.872(5) 1_554 ?
SBB Ba 1.306(5) 1_655 ?
SBB OH8 1.998(3) . ?
SBB O4 2.048(3) 4_665 ?
SBB O4 2.048(3) 1_655 ?
SBB Ba 3.837(6) 1_656 ?
O1 Ba 2.953(6) . ?
O1 Ba 4.052(6) 1_554 ?
O1 Ba 4.532(6) 1_655 ?
O2 Ba 4.089(4) 3_655 ?
O2 Ba 4.829(3) 1_655 ?
O2 Ba 4.887(5) 3_656 ?
O3 Ba 2.839(5) 1_655 ?
O3 Ba 5.032(5) 1_654 ?
O4 Ba 2.820(5) 1_556 ?
O4 Ba 2.924(5) . ?
O5 Ba 3.064(2) . ?
O5 Ba 4.804(3) 3 ?
O5 Ba 4.815(3) 3_556 ?
O6 Ba 4.099(4) 1_655 ?
O6 Ba 4.814(3) 3_656 ?
O6 Ba 4.885(5) 1_656 ?
O7 Ba 2.810(5) . ?
O7 Ba 5.039(5) 1_556 ?
OH8 Ba 3.002(6) 1_655 ?
OH8 Ba 4.112(6) 1_656 ?
OH8 Ba 4.459(6) . ?
 
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
O1 M1TI O3 87.81(9) 1_556 4_566 ?
O1 M1TI O3 87.81(9) 1_556 1_556 ?
O3 M1TI O3 90.41(13) 4_566 1_556 ?
O1 M1TI O7 93.74(9) 1_556 . ?
O3 M1TI O7 178.45(8) 4_566 . ?
O3 M1TI O7 89.65(10) 1_556 . ?
O1 M1TI O7 93.74(9) 1_556 4_565 ?
O3 M1TI O7 89.65(10) 4_566 4_565 ?
O3 M1TI O7 178.45(8) 1_556 4_565 ?
O7 M1TI O7 90.24(13) . 4_565 ?
O1 M1TI OH8 178.96(12) 1_556 . ?
O3 M1TI OH8 92.92(9) 4_566 . ?
O3 M1TI OH8 92.92(9) 1_556 . ?
O7 M1TI OH8 85.53(9) . . ?
O7 M1TI OH8 85.53(9) 4_565 . ?
O1 M1TI M2 46.36(6) 1_556 4_566 ?
O3 M1TI M2 41.88(6) 4_566 4_566 ?
O3 M1TI M2 93.71(7) 1_556 4_566 ?
O7 M1TI M2 139.66(7) . 4_566 ?
O7 M1TI M2 87.37(6) 4_565 4_566 ?
OH8 M1TI M2 134.28(6) . 4_566 ?
O1 M1TI M2 46.36(6) 1_556 1_556 ?
O3 M1TI M2 93.71(7) 4_566 1_556 ?
O3 M1TI M2 41.88(6) 1_556 1_556 ?
O7 M1TI M2 87.38(6) . 1_556 ?
O7 M1TI M2 139.66(7) 4_565 1_556 ?
OH8 M1TI M2 134.28(6) . 1_556 ?
M2 M1TI M2 69.52(2) 4_566 1_556 ?
O1 M1TI M2 135.27(6) 1_556 4_565 ?
O3 M1TI M2 85.56(6) 4_566 4_565 ?
O3 M1TI M2 136.34(7) 1_556 4_565 ?
O7 M1TI M2 93.33(7) . 4_565 ?
O7 M1TI M2 42.13(6) 4_565 4_565 ?
OH8 M1TI M2 44.11(5) . 4_565 ?
M2 M1TI M2 110.858(15) 4_566 4_565 ?
M2 M1TI M2 178.11(2) 1_556 4_565 ?
O1 M1TI M2 135.27(6) 1_556 . ?
O3 M1TI M2 136.34(7) 4_566 . ?
O3 M1TI M2 85.56(6) 1_556 . ?
O7 M1TI M2 42.13(6) . . ?
O7 M1TI M2 93.33(7) 4_565 . ?
OH8 M1TI M2 44.11(5) . . ?
M2 M1TI M2 178.11(2) 4_566 . ?
M2 M1TI M2 110.858(15) 1_556 . ?
M2 M1TI M2 68.70(2) 4_565 . ?
O1 M1TI Ba 83.05(12) 1_556 . ?
O3 M1TI Ba 133.93(7) 4_566 . ?
O3 M1TI Ba 133.93(7) 1_556 . ?
O7 M1TI Ba 46.40(7) . . ?
O7 M1TI Ba 46.41(7) 4_565 . ?
OH8 M1TI Ba 95.90(12) . . ?
M2 M1TI Ba 111.04(6) 4_566 . ?
M2 M1TI Ba 111.04(6) 1_556 . ?
M2 M1TI Ba 70.64(6) 4_565 . ?
M2 M1TI Ba 70.64(6) . . ?
O1 M1TI Ba 97.59(12) 1_556 1_656 ?
O3 M1TI Ba 46.18(7) 4_566 1_656 ?
O3 M1TI Ba 46.19(7) 1_556 1_656 ?
O7 M1TI Ba 133.46(7) . 1_656 ?
O7 M1TI Ba 133.46(7) 4_565 1_656 ?
OH8 M1TI Ba 83.46(12) . 1_656 ?
M2 M1TI Ba 69.47(6) 4_566 1_656 ?
M2 M1TI Ba 69.47(6) 1_556 1_656 ?
M2 M1TI Ba 108.85(6) 4_565 1_656 ?
M2 M1TI Ba 108.85(6) . 1_656 ?
Ba M1TI Ba 179.36(15) . 1_656 ?
O6 M2 O2 102.01(10) . 3_655 ?
O6 M2 O3 96.86(9) . . ?
O2 M2 O3 95.12(9) 3_655 . ?
O6 M2 O7 95.25(9) . . ?
O2 M2 O7 94.16(9) 3_655 . ?
O3 M2 O7 162.87(10) . . ?
O6 M2 OH8 93.18(9) . . ?
O2 M2 OH8 164.40(10) 3_655 . ?
O3 M2 OH8 86.47(10) . . ?
O7 M2 OH8 80.80(10) . . ?
O6 M2 O1 167.35(10) . . ?
O2 M2 O1 90.64(9) 3_655 . ?
O3 M2 O1 81.53(10) . . ?
O7 M2 O1 84.01(10) . . ?
OH8 M2 O1 74.22(11) . . ?
O6 M2 M1TI 137.61(6) . 1_554 ?
O2 M2 M1TI 89.43(6) 3_655 1_554 ?
O3 M2 M1TI 41.06(6) . 1_554 ?
O7 M2 M1TI 124.82(6) . 1_554 ?
OH8 M2 M1TI 81.58(8) . 1_554 ?
O1 M2 M1TI 40.85(8) . 1_554 ?
O6 M2 M1TI 89.87(6) . . ?
O2 M2 M1TI 134.46(6) 3_655 . ?
O3 M2 M1TI 127.26(6) . . ?
O7 M2 M1TI 40.60(6) . . ?
OH8 M2 M1TI 40.85(8) . . ?
O1 M2 M1TI 81.33(8) . . ?
M1TI M2 M1TI 110.858(15) 1_554 . ?
O6 M2 Ba 80.05(8) . 1_655 ?
O2 M2 Ba 137.48(9) 3_655 1_655 ?
O3 M2 Ba 43.19(10) . 1_655 ?
O7 M2 Ba 128.20(9) . 1_655 ?
OH8 M2 Ba 48.49(9) . 1_655 ?
O1 M2 Ba 90.46(9) . 1_655 ?
M1TI M2 Ba 65.03(7) 1_554 1_655 ?
M1TI M2 Ba 87.62(6) . 1_655 ?
O6 M2 Ba 136.04(9) . . ?
O2 M2 Ba 78.65(8) 3_655 . ?
O3 M2 Ba 127.05(9) . . ?
O7 M2 Ba 41.59(10) . . ?
OH8 M2 Ba 87.99(9) . . ?
O1 M2 Ba 46.52(9) . . ?
M1TI M2 Ba 86.05(6) 1_554 . ?
M1TI M2 Ba 63.40(7) . . ?
Ba M2 Ba 128.798(13) 1_655 . ?
O6 M2 Ba 58.68(7) . 1_656 ?
O2 M2 Ba 154.86(7) 3_655 1_656 ?
O3 M2 Ba 102.68(8) . 1_656 ?
O7 M2 Ba 73.58(8) . 1_656 ?
OH8 M2 Ba 36.94(7) . 1_656 ?
O1 M2 Ba 109.27(7) . 1_656 ?
M1TI M2 Ba 115.64(4) 1_554 1_656 ?
M1TI M2 Ba 40.25(4) . 1_656 ?
Ba M2 Ba 59.94(6) 1_655 1_656 ?
Ba M2 Ba 103.65(8) . 1_656 ?
O6 M2 Ba 155.31(7) . 1_554 ?
O2 M2 Ba 58.37(7) 3_655 1_554 ?
O3 M2 Ba 72.31(8) . 1_554 ?
O7 M2 Ba 100.70(8) . 1_554 ?
OH8 M2 Ba 107.83(7) . 1_554 ?
O1 M2 Ba 35.64(7) . 1_554 ?
M1TI M2 Ba 38.95(4) 1_554 1_554 ?
M1TI M2 Ba 114.46(4) . 1_554 ?
Ba M2 Ba 103.97(8) 1_655 1_554 ?
Ba M2 Ba 59.66(6) . 1_554 ?
Ba M2 Ba 144.373(10) 1_656 1_554 ?
O3 M3TI O6 101.05(10) 1_556 . ?
O3 M3TI O2 96.49(10) 1_556 1_556 ?
O6 M3TI O2 94.27(9) . 1_556 ?
O3 M3TI O5 98.82(9) 1_556 1_656 ?
O6 M3TI O5 160.00(9) . 1_656 ?
O2 M3TI O5 81.24(9) 1_556 1_656 ?
O3 M3TI O4 94.72(9) 1_556 1_655 ?
O6 M3TI O4 89.54(9) . 1_655 ?
O2 M3TI O4 167.24(9) 1_556 1_655 ?
O5 M3TI O4 91.04(8) 1_656 1_655 ?
O3 M3TI O5 174.38(9) 1_556 3_656 ?
O6 M3TI O5 79.77(8) . 3_656 ?
O2 M3TI O5 88.97(9) 1_556 3_656 ?
O5 M3TI O5 80.67(8) 1_656 3_656 ?
O4 M3TI O5 79.71(9) 1_655 3_656 ?
O3 M3TI M4TI 139.86(7) 1_556 . ?
O6 M3TI M4TI 39.06(6) . . ?
O2 M3TI M4TI 85.25(7) 1_556 . ?
O5 M3TI M4TI 120.94(6) 1_656 . ?
O4 M3TI M4TI 90.10(6) 1_655 . ?
O5 M3TI M4TI 41.72(5) 3_656 . ?
O3 M3TI M4FE 94.36(7) 1_556 1_556 ?
O6 M3TI M4FE 131.14(7) . 1_556 ?
O2 M3TI M4FE 37.63(6) 1_556 1_556 ?
O5 M3TI M4FE 44.25(6) 1_656 1_556 ?
O4 M3TI M4FE 135.25(6) 1_655 1_556 ?
O5 M3TI M4FE 89.16(6) 3_656 1_556 ?
M4TI M3TI M4FE 109.77(2) . 1_556 ?
O3 M3TI M3TI 139.61(8) 1_556 3_757 ?
O6 M3TI M3TI 119.26(7) . 3_757 ?
O2 M3TI M3TI 83.66(7) 1_556 3_757 ?
O5 M3TI M3TI 41.07(6) 1_656 3_757 ?
O4 M3TI M3TI 83.85(6) 1_655 3_757 ?
O5 M3TI M3TI 39.60(5) 3_656 3_757 ?
M4TI M3TI M3TI 80.51(2) . 3_757 ?
M4FE M3TI M3TI 61.806(19) 1_556 3_757 ?
O3 M3TI SbA 70.54(7) 1_556 1_656 ?
O6 M3TI SbA 117.14(7) . 1_656 ?
O2 M3TI SbA 147.45(7) 1_556 1_656 ?
O5 M3TI SbA 71.91(6) 1_656 1_656 ?
O4 M3TI SbA 34.23(6) 1_655 1_656 ?
O5 M3TI SbA 104.09(6) 3_656 1_656 ?
M4TI M3TI SbA 124.217(18) . 1_656 ?
M4FE M3TI SbA 111.720(18) 1_556 1_656 ?
M3TI M3TI SbA 87.79(2) 3_757 1_656 ?
O3 M3TI Ba 56.54(11) 1_556 1_656 ?
O6 M3TI Ba 132.04(10) . 1_656 ?
O2 M3TI Ba 127.16(10) 1_556 1_656 ?
O5 M3TI Ba 62.65(10) 1_656 1_656 ?
O4 M3TI Ba 55.81(10) 1_655 1_656 ?
O5 M3TI Ba 118.84(10) 3_656 1_656 ?
M4TI M3TI Ba 145.75(8) . 1_656 ?
M4FE M3TI Ba 94.95(8) 1_556 1_656 ?
M3TI M3TI Ba 91.40(8) 3_757 1_656 ?
SbA M3TI Ba 21.59(8) 1_656 1_656 ?
O7 M4TI O2 101.27(10) 3_656 . ?
O7 M4TI O6 94.97(9) 3_656 . ?
O2 M4TI O6 91.25(9) . . ?
O7 M4TI O5 98.57(9) 3_656 3_656 ?
O2 M4TI O5 159.15(9) . 3_656 ?
O6 M4TI O5 80.65(9) . 3_656 ?
O7 M4TI O4 98.05(9) 3_656 3_656 ?
O2 M4TI O4 87.92(9) . 3_656 ?
O6 M4TI O4 166.87(9) . 3_656 ?
O5 M4TI O4 95.65(8) 3_656 3_656 ?
O7 M4TI O5 177.79(9) 3_656 1_655 ?
O2 M4TI O5 79.63(8) . 1_655 ?
O6 M4TI O5 87.02(8) . 1_655 ?
O5 M4TI O5 80.78(8) 3_656 1_655 ?
O4 M4TI O5 79.94(9) 3_656 1_655 ?
O7 M4TI M3TI 91.69(7) 3_656 . ?
O2 M4TI M3TI 128.31(7) . . ?
O6 M4TI M3TI 37.46(6) . . ?
O5 M4TI M3TI 44.20(6) 3_656 . ?
O4 M4TI M3TI 139.79(6) 3_656 . ?
O5 M4TI M3TI 89.30(6) 1_655 . ?
O7 M4TI M3FE 138.82(7) 3_656 1_554 ?
O2 M4TI M3FE 37.94(6) . 1_554 ?
O6 M4TI M3FE 83.52(6) . 1_554 ?
O5 M4TI M3FE 121.50(6) 3_656 1_554 ?
O4 M4TI M3FE 87.81(6) 3_656 1_554 ?
O5 M4TI M3FE 42.33(5) 1_655 1_554 ?
M3TI M4TI M3FE 109.77(2) . 1_554 ?
O7 M4TI M4FE 140.18(8) 3_656 3_756 ?
O2 M4TI M4FE 118.44(7) . 3_756 ?
O6 M4TI M4FE 82.01(7) . 3_756 ?
O5 M4TI M4FE 41.65(6) 3_656 3_756 ?
O4 M4TI M4FE 86.87(6) 3_656 3_756 ?
O5 M4TI M4FE 39.13(5) 1_655 3_756 ?
M3TI M4TI M4FE 62.189(19) . 3_756 ?
M3FE M4TI M4FE 80.57(2) 1_554 3_756 ?
O7 M4TI M3TI 136.98(7) 3_656 3_756 ?
O2 M4TI M3TI 83.32(6) . 3_756 ?
O6 M4TI M3TI 127.90(7) . 3_756 ?
O5 M4TI M3TI 86.59(5) 3_656 3_756 ?
O4 M4TI M3TI 39.01(6) 3_656 3_756 ?
O5 M4TI M3TI 40.97(6) 1_655 3_756 ?
M3TI M4TI M3TI 119.066(17) . 3_756 ?
M3FE M4TI M3TI 61.171(17) 1_554 3_756 ?
M4FE M4TI M3TI 56.877(17) 3_756 3_756 ?
O7 M4TI Ba 56.94(11) 3_656 3_656 ?
O2 M4TI Ba 133.73(10) . 3_656 ?
O6 M4TI Ba 127.60(10) . 3_656 ?
O5 M4TI Ba 63.97(10) 3_656 3_656 ?
O4 M4TI Ba 59.90(10) 3_656 3_656 ?
O5 M4TI Ba 121.00(10) 1_655 3_656 ?
M3TI M4TI Ba 95.11(8) . 3_656 ?
M3FE M4TI Ba 147.58(8) 1_554 3_656 ?
M4FE M4TI Ba 93.80(8) 3_756 3_656 ?
M3TI M4TI Ba 88.92(8) 3_756 3_656 ?
Ba SbA O1 131.2(3) . . ?
Ba SbA O4 118.86(15) . 1_554 ?
O1 SbA O4 93.41(8) . 1_554 ?
Ba SbA O4 118.86(15) . 4_564 ?
O1 SbA O4 93.41(8) . 4_564 ?
O4 SbA O4 91.69(13) 1_554 4_564 ?
Ba SbA SBB 0.1(2) . 1_455 ?
O1 SbA SBB 131.36(10) . 1_455 ?
O4 SbA SBB 118.80(6) 1_554 1_455 ?
O4 SbA SBB 118.80(6) 4_564 1_455 ?
Ba SbA SBB 133.8(2) . 1_454 ?
O1 SbA SBB 94.93(10) . 1_454 ?
O4 SbA SBB 45.84(7) 1_554 1_454 ?
O4 SbA SBB 45.84(6) 4_564 1_454 ?
SBB SbA SBB 133.71(7) 1_455 1_454 ?
Ba SbA Ba 148.0(3) . 1_554 ?
O1 SbA Ba 80.80(12) . 1_554 ?
O4 SbA Ba 47.50(7) 1_554 1_554 ?
O4 SbA Ba 47.50(7) 4_564 1_554 ?
SBB SbA Ba 147.85(9) 1_455 1_554 ?
SBB SbA Ba 14.14(8) 1_454 1_554 ?
Ba SBB OH8 129.5(3) 1_655 . ?
Ba SBB O4 119.69(16) 1_655 4_665 ?
OH8 SBB O4 95.01(11) . 4_665 ?
Ba SBB O4 119.69(16) 1_655 1_655 ?
OH8 SBB O4 95.01(11) . 1_655 ?
O4 SBB O4 88.14(15) 4_665 1_655 ?
Ba SBB SbA 0.1(2) 1_655 1_655 ?
OH8 SBB SbA 129.35(13) . 1_655 ?
O4 SBB SbA 119.75(8) 4_665 1_655 ?
O4 SBB SbA 119.75(8) 1_655 1_655 ?
Ba SBB SbA 133.6(3) 1_655 1_656 ?
OH8 SBB SbA 96.94(12) . 1_656 ?
O4 SBB SbA 44.07(7) 4_665 1_656 ?
O4 SBB SbA 44.07(7) 1_655 1_656 ?
SbA SBB SbA 133.71(7) 1_655 1_656 ?
Ba SBB Ba 147.3(3) 1_655 1_656 ?
OH8 SBB Ba 83.22(13) . 1_656 ?
O4 SBB Ba 45.74(7) 4_665 1_656 ?
O4 SBB Ba 45.74(7) 1_655 1_656 ?
SbA SBB Ba 147.44(10) 1_655 1_656 ?
SbA SBB Ba 13.72(8) 1_656 1_656 ?
SbA O1 M1TI 138.65(18) . 1_554 ?
SbA O1 M2 111.71(10) . 4_565 ?
M1TI O1 M2 92.79(10) 1_554 4_565 ?
SbA O1 M2 111.71(10) . . ?
M1TI O1 M2 92.79(10) 1_554 . ?
M2 O1 M2 103.79(13) 4_565 . ?
SbA O1 Ba 18.74(11) . . ?
M1TI O1 Ba 157.39(18) 1_554 . ?
M2 O1 Ba 101.05(11) 4_565 . ?
M2 O1 Ba 101.05(11) . . ?
SbA O1 Ba 70.61(11) . 1_554 ?
M1TI O1 Ba 68.05(11) 1_554 1_554 ?
M2 O1 Ba 126.07(7) 4_565 1_554 ?
M2 O1 Ba 126.07(7) . 1_554 ?
Ba O1 Ba 89.35(14) . 1_554 ?
SbA O1 Ba 164.50(15) . 1_655 ?
M1TI O1 Ba 56.85(10) 1_554 1_655 ?
M2 O1 Ba 60.76(7) 4_565 1_655 ?
M2 O1 Ba 60.76(7) . 1_655 ?
Ba O1 Ba 145.76(19) . 1_655 ?
Ba O1 Ba 124.90(14) 1_554 1_655 ?
M4TI O2 M3FE 104.43(10) . 1_554 ?
M4TI O2 M2 127.45(11) . 3_655 ?
M3FE O2 M2 126.55(11) 1_554 3_655 ?
M4TI O2 Ba 90.71(10) . 3_655 ?
M3FE O2 Ba 96.57(9) 1_554 3_655 ?
M2 O2 Ba 73.30(9) 3_655 3_655 ?
M4TI O2 Ba 76.58(9) . 1_655 ?
M3FE O2 Ba 34.17(8) 1_554 1_655 ?
M2 O2 Ba 155.31(10) 3_655 1_655 ?
Ba O2 Ba 116.36(5) 3_655 1_655 ?
M4TI O2 Ba 29.72(6) . 3_656 ?
M3FE O2 Ba 122.65(9) 1_554 3_656 ?
M2 O2 Ba 101.65(8) 3_655 3_656 ?
Ba O2 Ba 66.82(6) 3_655 3_656 ?
Ba O2 Ba 103.03(5) 1_655 3_656 ?
M3FE O3 M1TI 131.45(12) 1_554 1_554 ?
M3FE O3 M2 122.78(11) 1_554 . ?
M1TI O3 M2 97.06(9) 1_554 . ?
M3FE O3 Ba 90.74(11) 1_554 1_655 ?
M1TI O3 Ba 103.37(10) 1_554 1_655 ?
M2 O3 Ba 107.57(13) . 1_655 ?
M3FE O3 Ba 65.90(7) 1_554 1_654 ?
M1TI O3 Ba 74.43(8) 1_554 1_654 ?
M2 O3 Ba 171.12(9) . 1_654 ?
Ba O3 Ba 72.67(10) 1_655 1_654 ?
SbA O4 M4FE 126.80(10) 1_556 3_656 ?
SbA O4 SBB 90.09(11) 1_556 1_455 ?
M4FE O4 SBB 105.56(10) 3_656 1_455 ?
SbA O4 M3FE 109.86(9) 1_556 1_455 ?
M4FE O4 M3FE 102.49(11) 3_656 1_455 ?
SBB O4 M3FE 123.98(10) 1_455 1_455 ?
SbA O4 Ba 23.07(8) 1_556 1_556 ?
M4FE O4 Ba 137.29(13) 3_656 1_556 ?
SBB O4 Ba 102.92(11) 1_455 1_556 ?
M3FE O4 Ba 86.80(10) 1_455 1_556 ?
SbA O4 Ba 102.46(11) 1_556 . ?
M4FE O4 Ba 82.80(9) 3_656 . ?
SBB O4 Ba 22.84(9) 1_455 . ?
M3FE O4 Ba 133.36(13) 1_455 . ?
Ba O4 Ba 120.51(8) 1_556 . ?
M4FE O5 M3FE 160.14(13) 3_656 1_454 ?
M4FE O5 M3FE 94.08(7) 3_656 3_656 ?
M3FE O5 M3FE 99.33(8) 1_454 3_656 ?
M4FE O5 M4FE 99.22(8) 3_656 1_455 ?
M3FE O5 M4FE 93.42(7) 1_454 1_455 ?
M3FE O5 M4FE 97.78(10) 3_656 1_455 ?
M4FE O5 Ba 79.52(12) 3_656 . ?
M3FE O5 Ba 80.64(12) 1_454 . ?
M3FE O5 Ba 130.17(12) 3_656 . ?
M4FE O5 Ba 132.05(12) 1_455 . ?
M4FE O5 Ba 123.45(10) 3_656 3 ?
M3FE O5 Ba 75.30(8) 1_454 3 ?
M3FE O5 Ba 38.36(7) 3_656 3 ?
M4FE O5 Ba 70.02(8) 1_455 3 ?
Ba O5 Ba 148.58(7) . 3 ?
M4FE O5 Ba 76.44(8) 3_656 3_556 ?
M3FE O5 Ba 121.75(10) 1_454 3_556 ?
M3FE O5 Ba 71.32(8) 3_656 3_556 ?
M4FE O5 Ba 36.64(7) 1_455 3_556 ?
Ba O5 Ba 148.96(7) . 3_556 ?
Ba O5 Ba 62.46(3) 3 3_556 ?
M3TI O6 M2 127.88(11) . . ?
M3TI O6 M4TI 103.48(10) . . ?
M2 O6 M4TI 127.23(11) . . ?
M3TI O6 Ba 92.66(10) . 1_655 ?
M2 O6 Ba 71.87(9) . 1_655 ?
M4TI O6 Ba 97.24(9) . 1_655 ?
M3TI O6 Ba 75.79(9) . 3_656 ?
M2 O6 Ba 155.72(11) . 3_656 ?
M4TI O6 Ba 33.48(8) . 3_656 ?
Ba O6 Ba 116.91(5) 1_655 3_656 ?
M3TI O6 Ba 31.15(6) . 1_656 ?
M2 O6 Ba 101.29(8) . 1_656 ?
M4TI O6 Ba 121.94(9) . 1_656 ?
Ba O6 Ba 66.77(6) 1_655 1_656 ?
Ba O6 Ba 102.94(5) 3_656 1_656 ?
M4FE O7 M1TI 128.53(12) 3_656 . ?
M4FE O7 M2 125.49(11) 3_656 . ?
M1TI O7 M2 97.27(9) . . ?
M4FE O7 Ba 89.87(11) 3_656 . ?
M1TI O7 Ba 102.62(10) . . ?
M2 O7 Ba 109.32(14) . . ?
M4FE O7 Ba 63.90(7) 3_656 1_556 ?
M1TI O7 Ba 72.62(8) . 1_556 ?
M2 O7 Ba 169.82(9) . 1_556 ?
Ba O7 Ba 72.70(10) . 1_556 ?
M1TI OH8 SBB 135.60(18) . . ?
M1TI OH8 M2 95.04(9) . 4_565 ?
SBB OH8 M2 110.20(10) . 4_565 ?
M1TI OH8 M2 95.04(9) . . ?
SBB OH8 M2 110.20(10) . . ?
M2 OH8 M2 107.71(14) 4_565 . ?
M1TI OH8 Ba 155.22(18) . 1_655 ?
SBB OH8 Ba 19.63(12) . 1_655 ?
M2 OH8 Ba 99.48(11) 4_565 1_655 ?
M2 OH8 Ba 99.48(11) . 1_655 ?
M1TI OH8 Ba 67.67(11) . 1_656 ?
SBB OH8 Ba 67.93(12) . 1_656 ?
M2 OH8 Ba 124.95(7) 4_565 1_656 ?
M2 OH8 Ba 124.95(7) . 1_656 ?
Ba OH8 Ba 87.56(14) 1_655 1_656 ?
M1TI OH8 Ba 57.62(10) . . ?
SBB OH8 Ba 166.78(16) . . ?
M2 OH8 Ba 63.54(8) 4_565 . ?
M2 OH8 Ba 63.54(8) . . ?
Ba OH8 Ba 147.16(19) 1_655 . ?
Ba OH8 Ba 125.29(14) 1_656 . ?
SbA Ba SBB 179.8(5) . 1_455 ?
SbA Ba O7 84.3(2) . . ?
SBB Ba O7 95.9(2) 1_455 . ?
SbA Ba O7 84.3(2) . 4_565 ?
SBB Ba O7 95.9(2) 1_455 4_565 ?
O7 Ba O7 60.48(14) . 4_565 ?
SbA Ba O4 38.07(12) . 1_554 ?
SBB Ba O4 141.81(19) 1_455 1_554 ?
O7 Ba O4 88.32(11) . 1_554 ?
O7 Ba O4 118.65(18) 4_565 1_554 ?
SbA Ba O4 38.07(12) . 4_564 ?
SBB Ba O4 141.81(19) 1_455 4_564 ?
O7 Ba O4 118.65(18) . 4_564 ?
O7 Ba O4 88.32(11) 4_565 4_564 ?
O4 Ba O4 60.67(14) 1_554 4_564 ?
SbA Ba O3 95.4(2) . 1_455 ?
SBB Ba O3 84.4(2) 1_455 1_455 ?
O7 Ba O3 119.87(7) . 1_455 ?
O7 Ba O3 179.54(17) 4_565 1_455 ?
O4 Ba O3 61.19(11) 1_554 1_455 ?
O4 Ba O3 91.23(16) 4_564 1_455 ?
SbA Ba O3 95.4(2) . 4_465 ?
SBB Ba O3 84.4(2) 1_455 4_465 ?
O7 Ba O3 179.54(17) . 4_465 ?
O7 Ba O3 119.87(7) 4_565 4_465 ?
O4 Ba O3 91.23(16) 1_554 4_465 ?
O4 Ba O3 61.19(11) 4_564 4_465 ?
O3 Ba O3 59.78(13) 1_455 4_465 ?
SbA Ba O4 142.6(2) . 4_565 ?
SBB Ba O4 37.48(13) 1_455 4_565 ?
O7 Ba O4 90.81(16) . 4_565 ?
O7 Ba O4 61.54(10) 4_565 4_565 ?
O4 Ba O4 178.79(12) 1_554 4_565 ?
O4 Ba O4 120.51(8) 4_564 4_565 ?
O3 Ba O4 118.63(18) 1_455 4_565 ?
O3 Ba O4 89.64(11) 4_465 4_565 ?
SbA Ba O4 142.6(2) . . ?
SBB Ba O4 37.48(13) 1_455 . ?
O7 Ba O4 61.54(10) . . ?
O7 Ba O4 90.81(16) 4_565 . ?
O4 Ba O4 120.51(8) 1_554 . ?
O4 Ba O4 178.79(12) 4_564 . ?
O3 Ba O4 89.64(11) 1_455 . ?
O3 Ba O4 118.63(18) 4_465 . ?
O4 Ba O4 58.30(13) 4_565 . ?
SbA Ba O1 30.01(17) . . ?
SBB Ba O1 150.2(3) 1_455 . ?
O7 Ba O1 58.97(11) . . ?
O7 Ba O1 58.97(11) 4_565 . ?
O4 Ba O1 59.68(11) 1_554 . ?
O4 Ba O1 59.68(11) 4_564 . ?
O3 Ba O1 120.86(17) 1_455 . ?
O3 Ba O1 120.86(17) 4_465 . ?
O4 Ba O1 120.49(16) 4_565 . ?
O4 Ba O1 120.49(16) . . ?
SbA Ba OH8 148.9(3) . 1_455 ?
SBB Ba OH8 30.92(18) 1_455 1_455 ?
O7 Ba OH8 121.93(17) . 1_455 ?
O7 Ba OH8 121.93(17) 4_565 1_455 ?
O4 Ba OH8 119.41(16) 1_554 1_455 ?
O4 Ba OH8 119.41(16) 4_564 1_455 ?
O3 Ba OH8 58.22(11) 1_455 1_455 ?
O3 Ba OH8 58.22(11) 4_465 1_455 ?
O4 Ba OH8 60.43(11) 4_565 1_455 ?
O4 Ba OH8 60.43(11) . 1_455 ?
O1 Ba OH8 178.9(2) . 1_455 ?
SbA Ba O5 90.28(10) . 4_565 ?
SBB Ba O5 89.72(10) 1_455 4_565 ?
O7 Ba O5 120.17(16) . 4_565 ?
O7 Ba O5 59.69(7) 4_565 4_565 ?
O4 Ba O5 120.64(16) 1_554 4_565 ?
O4 Ba O5 59.97(7) 4_564 4_565 ?
O3 Ba O5 119.96(16) 1_455 4_565 ?
O3 Ba O5 60.19(7) 4_465 4_565 ?
O4 Ba O5 60.55(7) 4_565 4_565 ?
O4 Ba O5 118.85(16) . 4_565 ?
O1 Ba O5 90.19(10) . 4_565 ?
OH8 Ba O5 89.81(10) 1_455 4_565 ?
SbA Ba O5 90.28(10) . . ?
SBB Ba O5 89.72(10) 1_455 . ?
O7 Ba O5 59.69(7) . . ?
O7 Ba O5 120.17(16) 4_565 . ?
O4 Ba O5 59.97(7) 1_554 . ?
O4 Ba O5 120.64(16) 4_564 . ?
O3 Ba O5 60.19(7) 1_455 . ?
O3 Ba O5 119.96(16) 4_465 . ?
O4 Ba O5 118.85(16) 4_565 . ?
O4 Ba O5 60.54(7) . . ?
O1 Ba O5 90.19(10) . . ?
OH8 Ba O5 89.81(10) 1_455 . ?
O5 Ba O5 179.4(2) 4_565 . ?
SbA Ba M4FE 105.42(16) . 2_656 ?
SBB Ba M4FE 74.70(15) 1_455 2_656 ?
O7 Ba M4FE 88.30(14) . 2_656 ?
O7 Ba M4FE 33.19(6) 4_565 2_656 ?
O4 Ba M4FE 143.47(16) 1_554 2_656 ?
O4 Ba M4FE 89.65(7) 4_564 2_656 ?
O3 Ba M4FE 146.70(15) 1_455 2_656 ?
O3 Ba M4FE 92.13(6) 4_465 2_656 ?
O4 Ba M4FE 37.30(6) 4_565 2_656 ?
O4 Ba M4FE 89.16(14) . 2_656 ?
O1 Ba M4FE 87.84(11) . 2_656 ?
OH8 Ba M4FE 92.83(11) 1_455 2_656 ?
O5 Ba M4FE 36.51(4) 4_565 2_656 ?
O5 Ba M4FE 143.05(18) . 2_656 ?
SbA Ba M4FE 105.42(16) . 3_656 ?
SBB Ba M4FE 74.70(15) 1_455 3_656 ?
O7 Ba M4FE 33.19(6) . 3_656 ?
O7 Ba M4FE 88.30(14) 4_565 3_656 ?
O4 Ba M4FE 89.65(7) 1_554 3_656 ?
O4 Ba M4FE 143.47(16) 4_564 3_656 ?
O3 Ba M4FE 92.13(6) 1_455 3_656 ?
O3 Ba M4FE 146.70(15) 4_465 3_656 ?
O4 Ba M4FE 89.16(14) 4_565 3_656 ?
O4 Ba M4FE 37.29(6) . 3_656 ?
O1 Ba M4FE 87.84(11) . 3_656 ?
OH8 Ba M4FE 92.83(11) 1_455 3_656 ?
O5 Ba M4FE 143.05(18) 4_565 3_656 ?
O5 Ba M4FE 36.51(4) . 3_656 ?
M4FE Ba M4FE 106.54(15) 2_656 3_656 ?
 
_refine_diff_density_max    3.961
_refine_diff_density_min   -2.553
_refine_diff_density_rms    0.285



