 
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
;      
As0.87 Ba0.19 Fe3.34 H0.62 O14 Pb0.08
Sb0.07 Ti3.62 V0.03
; 
_chemical_formula_sum
 'As0.97 Ba0.23 Fe2.66 O14 Pb0.09 Sb0.03 Ti4.34' 
_chemical_formula_weight          706.95

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'
 'Pb'  'Pb'  -3.3944  10.1111
 '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                    5.0275(4)
_cell_length_b                    14.2668(11)
_cell_length_c                    7.1663(5)
_cell_angle_alpha                 90
_cell_angle_beta                  105.123(4)
_cell_angle_gamma                 90
_cell_volume                      496.21(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2828
_cell_measurement_theta_min       4.10
_cell_measurement_theta_max       36.58
 
_exptl_crystal_description        'prismatic'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.732          
_exptl_crystal_F_000              660.9
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     12.869
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.116
_exptl_absorpt_correction_T_max   0.253
_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             3860
_diffrn_reflns_av_unetI/netI      0.0136
_diffrn_reflns_av_R_equivalents   0.0157
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.855
_diffrn_reflns_theta_max          36.678
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.884
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.884
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.884
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              1125
_reflns_number_gt                 1081
_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)+(0.0286P)²+1.9302P] 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          1125
_refine_ls_number_parameters      69
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0246
_refine_ls_R_factor_gt            0.0237
_refine_ls_wR_factor_ref          0.0611
_refine_ls_wR_factor_gt           0.0600
_refine_ls_goodness_of_fit_ref    1.111
_refine_ls_restrained_S_all       1.111
_refine_ls_shift/su_max           0.002
_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 0.01097(15) Uani 0.83(2) 4 d S T P . .
M1FE Fe 0.000000 0.500000 0.500000 0.01097(15) Uani 0.17(2) 4 d S T P . .
M2TI Ti -0.500000 0.61941(3) 0.500000 0.00841(10) Uani 0.584(19) 2 d S T P . .
M2FE Fe -0.500000 0.61941(3) 0.500000 0.00841(10) Uani 0.416(19) 2 d S T P . .
M3TI Ti -0.37935(6) 0.80937(2) 0.81408(4) 0.00844(9) Uani 0.587(17) 1 d . . P . .
M3FE Fe -0.37935(6) 0.80937(2) 0.81408(4) 0.00844(9) Uani 0.413(17) 1 d . . P . .
As As -0.24326(12) 0.500000 0.91447(7) 0.01147(17) Uani 0.484(6) 2 d S T P . .
Sb Sb -0.24326(12) 0.500000 0.91447(7) 0.01147(17) Uani 0.016(6) 2 d S T P . .
O1 O -0.2695(3) 0.90220(8) 0.66086(18) 0.0106(3) Uani 1 1 d . . . . .
O2 O -0.2676(3) 0.70296(9) 0.67771(18) 0.0107(3) Uani 1 1 d . . . . .
O3 O -0.500000 0.71360(12) 0.000000 0.0086(3) Uani 1 2 d S T P . .
O4 O -0.500000 0.90412(13) 0.000000 0.0144(4) Uani 1 2 d S T P . .
O5 O -0.2771(4) 0.500000 0.6473(3) 0.0111(3) Uani 1 2 d S T P . .
Ba1 Ba -0.500000 0.500000 0.000000 0.0099(3) Uiso 0.232(2) 4 d S . P . .
Pb2 Pb -0.4583(6) 0.500000 0.9395(5) 0.0220(9) Uiso 0.0444(10) 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 1.9552(18) . ?
M1TI O5 1.9552(18) 5_566 ?
M1TI O1 1.9803(12) 8_565 ?
M1TI O1 1.9803(12) 4_446 ?
M1TI O1 1.9803(12) 7_466 ?
M1TI O1 1.9803(12) 3_545 ?
M1TI M2TI 3.0367(3) 1_655 ?
M1TI M2TI 3.0367(3) 5_466 ?
M1TI M2TI 3.0367(3) 5_566 ?
M1TI M2TI 3.0367(3) . ?
M1TI Pb2 3.586(3) 5_466 ?
M2TI O2 1.9057(13) . ?
M2TI O2 1.9057(13) 2_456 ?
M2TI O1 2.0186(13) 8_465 ?
M2TI O1 2.0186(13) 7_466 ?
M2TI O5 2.1577(12) . ?
M2TI O5 2.1577(12) 5_466 ?
M2TI Pb2 3.539(3) 5_466 ?
M2TI Pb2 3.539(3) . ?
M2TI Ba1 3.9675(3) . ?
M3TI O1 1.8924(13) . ?
M3TI O2 1.9495(13) 8_465 ?
M3TI O2 1.9651(13) . ?
M3TI O3 2.0480(4) 7_466 ?
M3TI O4 2.0958(12) 1_556 ?
M3TI O3 2.1051(12) 1_556 ?
M3TI M3TI 3.0313(3) 8_565 ?
M3TI M3TI 3.0313(3) 8_465 ?
M3TI M3TI 3.1391(5) 7_467 ?
M3TI M3TI 3.2030(6) 2_457 ?
M3TI Sb 3.3069(4) 7_467 ?
M3TI Ba1 3.3887(3) 3_556 ?
As Pb2 1.141(4) . ?
As Ba1 1.5667(6) 1_556 ?
As O4 1.8307(14) 7_466 ?
As O4 1.8307(14) 3_546 ?
As O5 1.8773(18) . ?
As Pb2 2.041(4) 5_467 ?
As As 2.4334(11) 5_567 ?
As Pb2 3.407(3) 5_567 ?
As Ba1 3.6255(6) 1_656 ?
As Pb2 3.903(3) 1_655 ?
O1 Pb2 2.599(3) 3 ?
O1 Ba1 2.8233(13) 3_556 ?
O1 Pb2 3.122(3) 7_467 ?
O1 Pb2 4.641(4) 3_455 ?
O1 Pb2 4.934(4) 7_466 ?
O1 Ba1 5.0989(13) 3_456 ?
O2 Pb2 3.710(3) . ?
O2 Ba1 4.0611(13) 1_556 ?
O2 Pb2 4.448(3) 5_467 ?
O2 Pb2 4.7302(18) 3 ?
O2 Ba1 4.8458(13) 3_556 ?
O2 Ba1 4.8950(13) 1_656 ?
O2 Pb2 4.899(3) 5_567 ?
O3 Ba1 3.0474(17) . ?
O3 Pb2 3.0929(18) 1_554 ?
O3 Pb2 3.0929(18) 5_466 ?
O3 Pb2 4.655(2) 7_466 ?
O3 Pb2 4.655(2) 3_454 ?
O3 Ba1 4.7973(15) 3 ?
O3 Ba1 4.7973(15) 3_455 ?
O3 Pb2 4.992(2) 3_554 ?
O4 Pb2 2.617(3) 7_466 ?
O4 Pb2 2.617(3) 3_454 ?
O4 Ba1 2.8618(9) 3 ?
O4 Ba1 2.8618(9) 3_455 ?
O4 Pb2 3.177(3) 3_554 ?
O4 Pb2 3.177(3) 7_366 ?
O5 Pb2 2.492(4) . ?
O5 Ba1 3.0202(17) 1_556 ?
O5 Pb2 3.548(4) 5_467 ?
O5 Ba1 4.0618(19) 1_656 ?
O5 Pb2 4.067(4) 5_466 ?
Ba1 Pb2 0.528(4) 5_466 ?
Ba1 Pb2 0.528(4) 1_554 ?
Pb2 Pb2 1.057(7) 5_467 ?
 
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 94.41(5) . 8_565 ?
O5 M1TI O1 85.59(5) 5_566 8_565 ?
O5 M1TI O1 85.59(5) . 4_446 ?
O5 M1TI O1 94.41(5) 5_566 4_446 ?
O1 M1TI O1 180.0 8_565 4_446 ?
O5 M1TI O1 85.59(5) . 7_466 ?
O5 M1TI O1 94.41(5) 5_566 7_466 ?
O1 M1TI O1 90.41(7) 8_565 7_466 ?
O1 M1TI O1 89.59(7) 4_446 7_466 ?
O5 M1TI O1 94.41(5) . 3_545 ?
O5 M1TI O1 85.59(5) 5_566 3_545 ?
O1 M1TI O1 89.59(7) 8_565 3_545 ?
O1 M1TI O1 90.41(7) 4_446 3_545 ?
O1 M1TI O1 180.0 7_466 3_545 ?
O5 M1TI M2TI 134.94(3) . 1_655 ?
O5 M1TI M2TI 45.06(3) 5_566 1_655 ?
O1 M1TI M2TI 41.06(4) 8_565 1_655 ?
O1 M1TI M2TI 138.94(4) 4_446 1_655 ?
O1 M1TI M2TI 87.90(4) 7_466 1_655 ?
O1 M1TI M2TI 92.10(4) 3_545 1_655 ?
O5 M1TI M2TI 45.06(3) . 5_466 ?
O5 M1TI M2TI 134.94(3) 5_566 5_466 ?
O1 M1TI M2TI 138.94(4) 8_565 5_466 ?
O1 M1TI M2TI 41.06(4) 4_446 5_466 ?
O1 M1TI M2TI 92.10(4) 7_466 5_466 ?
O1 M1TI M2TI 87.90(4) 3_545 5_466 ?
M2TI M1TI M2TI 180.0 1_655 5_466 ?
O5 M1TI M2TI 134.94(3) . 5_566 ?
O5 M1TI M2TI 45.06(3) 5_566 5_566 ?
O1 M1TI M2TI 92.10(4) 8_565 5_566 ?
O1 M1TI M2TI 87.90(4) 4_446 5_566 ?
O1 M1TI M2TI 138.94(4) 7_466 5_566 ?
O1 M1TI M2TI 41.06(4) 3_545 5_566 ?
M2TI M1TI M2TI 68.254(13) 1_655 5_566 ?
M2TI M1TI M2TI 111.746(13) 5_466 5_566 ?
O5 M1TI M2TI 45.06(3) . . ?
O5 M1TI M2TI 134.94(3) 5_566 . ?
O1 M1TI M2TI 87.90(4) 8_565 . ?
O1 M1TI M2TI 92.10(4) 4_446 . ?
O1 M1TI M2TI 41.06(4) 7_466 . ?
O1 M1TI M2TI 138.94(4) 3_545 . ?
M2TI M1TI M2TI 111.746(13) 1_655 . ?
M2TI M1TI M2TI 68.254(13) 5_466 . ?
M2TI M1TI M2TI 180.0 5_566 . ?
O5 M1TI Pb2 89.40(8) . 5_466 ?
O5 M1TI Pb2 90.60(8) 5_566 5_466 ?
O1 M1TI Pb2 134.93(4) 8_565 5_466 ?
O1 M1TI Pb2 45.07(4) 4_446 5_466 ?
O1 M1TI Pb2 45.07(4) 7_466 5_466 ?
O1 M1TI Pb2 134.93(4) 3_545 5_466 ?
M2TI M1TI Pb2 116.04(5) 1_655 5_466 ?
M2TI M1TI Pb2 63.96(5) 5_466 5_466 ?
M2TI M1TI Pb2 116.04(5) 5_566 5_466 ?
M2TI M1TI Pb2 63.96(5) . 5_466 ?
O2 M2TI O2 102.56(8) . 2_456 ?
O2 M2TI O1 95.73(5) . 8_465 ?
O2 M2TI O1 95.24(5) 2_456 8_465 ?
O2 M2TI O1 95.24(5) . 7_466 ?
O2 M2TI O1 95.73(5) 2_456 7_466 ?
O1 M2TI O1 162.43(7) 8_465 7_466 ?
O2 M2TI O5 90.99(5) . . ?
O2 M2TI O5 166.05(6) 2_456 . ?
O1 M2TI O5 86.58(6) 8_465 . ?
O1 M2TI O5 79.54(6) 7_466 . ?
O2 M2TI O5 166.05(6) . 5_466 ?
O2 M2TI O5 90.99(5) 2_456 5_466 ?
O1 M2TI O5 79.54(6) 8_465 5_466 ?
O1 M2TI O5 86.58(6) 7_466 5_466 ?
O5 M2TI O5 75.71(8) . 5_466 ?
O2 M2TI M1TI 135.57(4) . 1_455 ?
O2 M2TI M1TI 89.29(4) 2_456 1_455 ?
O1 M2TI M1TI 40.12(3) 8_465 1_455 ?
O1 M2TI M1TI 126.39(4) 7_466 1_455 ?
O5 M2TI M1TI 83.18(5) . 1_455 ?
O5 M2TI M1TI 39.89(5) 5_466 1_455 ?
O2 M2TI M1TI 89.29(4) . . ?
O2 M2TI M1TI 135.57(4) 2_456 . ?
O1 M2TI M1TI 126.39(4) 8_465 . ?
O1 M2TI M1TI 40.12(3) 7_466 . ?
O5 M2TI M1TI 39.89(5) . . ?
O5 M2TI M1TI 83.18(5) 5_466 . ?
M1TI M2TI M1TI 111.746(13) 1_455 . ?
O2 M2TI Pb2 141.22(6) . 5_466 ?
O2 M2TI Pb2 79.79(5) 2_456 5_466 ?
O1 M2TI Pb2 122.82(6) 8_465 5_466 ?
O1 M2TI Pb2 46.44(6) 7_466 5_466 ?
O5 M2TI Pb2 87.59(5) . 5_466 ?
O5 M2TI Pb2 44.09(6) 5_466 5_466 ?
M1TI M2TI Pb2 82.71(5) 1_455 5_466 ?
M1TI M2TI Pb2 65.59(4) . 5_466 ?
O2 M2TI Pb2 79.79(5) . . ?
O2 M2TI Pb2 141.22(6) 2_456 . ?
O1 M2TI Pb2 46.44(6) 8_465 . ?
O1 M2TI Pb2 122.82(6) 7_466 . ?
O5 M2TI Pb2 44.09(6) . . ?
O5 M2TI Pb2 87.59(5) 5_466 . ?
M1TI M2TI Pb2 65.59(4) 1_455 . ?
M1TI M2TI Pb2 82.71(5) . . ?
Pb2 M2TI Pb2 122.44(6) 5_466 . ?
O2 M2TI Ba1 136.69(4) . . ?
O2 M2TI Ba1 79.02(4) 2_456 . ?
O1 M2TI Ba1 127.47(4) 8_465 . ?
O1 M2TI Ba1 42.31(4) 7_466 . ?
O5 M2TI Ba1 88.88(4) . . ?
O5 M2TI Ba1 48.81(5) 5_466 . ?
M1TI M2TI Ba1 87.371(7) 1_455 . ?
M1TI M2TI Ba1 64.154(5) . . ?
Pb2 M2TI Ba1 4.72(4) 5_466 . ?
Pb2 M2TI Ba1 125.67(3) . . ?
O1 M3TI O2 100.25(6) . 8_465 ?
O1 M3TI O2 95.02(5) . . ?
O2 M3TI O2 93.43(5) 8_465 . ?
O1 M3TI O3 97.25(5) . 7_466 ?
O2 M3TI O3 162.24(6) 8_465 7_466 ?
O2 M3TI O3 82.03(5) . 7_466 ?
O1 M3TI O4 95.40(6) . 1_556 ?
O2 M3TI O4 87.65(4) 8_465 1_556 ?
O2 M3TI O4 169.16(5) . 1_556 ?
O3 M3TI O4 93.70(3) 7_466 1_556 ?
O1 M3TI O3 175.84(5) . 1_556 ?
O2 M3TI O3 80.94(4) 8_465 1_556 ?
O2 M3TI O3 88.88(5) . 1_556 ?
O3 M3TI O3 81.81(3) 7_466 1_556 ?
O4 M3TI O3 80.63(5) 1_556 1_556 ?
O1 M3TI M3TI 91.35(4) . 8_565 ?
O2 M3TI M3TI 132.17(4) 8_465 8_565 ?
O2 M3TI M3TI 39.07(4) . 8_565 ?
O3 M3TI M3TI 43.87(3) 7_466 8_565 ?
O4 M3TI M3TI 137.563(10) 1_556 8_565 ?
O3 M3TI M3TI 90.76(3) 1_556 8_565 ?
O1 M3TI M3TI 139.35(4) . 8_465 ?
O2 M3TI M3TI 39.44(4) 8_465 8_465 ?
O2 M3TI M3TI 85.01(4) . 8_465 ?
O3 M3TI M3TI 122.82(4) 7_466 8_465 ?
O4 M3TI M3TI 89.02(3) 1_556 8_465 ?
O3 M3TI M3TI 42.390(11) 1_556 8_465 ?
M3TI M3TI M3TI 112.047(18) 8_565 8_465 ?
O1 M3TI M3TI 138.70(4) . 7_467 ?
O2 M3TI M3TI 121.05(4) 8_465 7_467 ?
O2 M3TI M3TI 84.05(4) . 7_467 ?
O3 M3TI M3TI 41.59(3) 7_466 7_467 ?
O4 M3TI M3TI 86.16(3) 1_556 7_467 ?
O3 M3TI M3TI 40.223(8) 1_556 7_467 ?
M3TI M3TI M3TI 62.514(12) 8_565 7_467 ?
M3TI M3TI M3TI 81.857(14) 8_465 7_467 ?
O1 M3TI M3TI 135.55(4) . 2_457 ?
O2 M3TI M3TI 82.53(4) 8_465 2_457 ?
O2 M3TI M3TI 129.29(4) . 2_457 ?
O3 M3TI M3TI 87.094(13) 7_466 2_457 ?
O4 M3TI M3TI 40.17(4) 1_556 2_457 ?
O3 M3TI M3TI 40.47(4) 1_556 2_457 ?
M3TI M3TI M3TI 119.609(9) 8_565 2_457 ?
M3TI M3TI M3TI 60.392(9) 8_465 2_457 ?
M3TI M3TI M3TI 57.095(10) 7_467 2_457 ?
O1 M3TI Sb 74.21(4) . 7_467 ?
O2 M3TI Sb 112.19(4) 8_465 7_467 ?
O2 M3TI Sb 153.41(4) . 7_467 ?
O3 M3TI Sb 75.52(4) 7_466 7_467 ?
O4 M3TI Sb 30.23(3) 1_556 7_467 ?
O3 M3TI Sb 101.64(4) 1_556 7_467 ?
M3TI M3TI Sb 115.614(13) 8_565 7_467 ?
M3TI M3TI Sb 119.139(12) 8_465 7_467 ?
M3TI M3TI Sb 88.401(14) 7_467 7_467 ?
M3TI M3TI Sb 64.120(11) 2_457 7_467 ?
O1 M3TI Ba1 56.42(4) . 3_556 ?
O2 M3TI Ba1 131.05(4) 8_465 3_556 ?
O2 M3TI Ba1 127.65(4) . 3_556 ?
O3 M3TI Ba1 62.59(5) 7_466 3_556 ?
O4 M3TI Ba1 57.24(3) 1_556 3_556 ?
O3 M3TI Ba1 119.84(3) 1_556 3_556 ?
M3TI M3TI Ba1 93.834(9) 8_565 3_556 ?
M3TI M3TI Ba1 146.116(9) 8_465 3_556 ?
M3TI M3TI Ba1 91.908(12) 7_467 3_556 ?
M3TI M3TI Ba1 88.243(8) 2_457 3_556 ?
Sb M3TI Ba1 27.028(10) 7_467 3_556 ?
Pb2 As Ba1 13.45(16) . 1_556 ?
Pb2 As O4 121.66(9) . 7_466 ?
Ba1 As O4 114.56(3) 1_556 7_466 ?
Pb2 As O4 121.66(8) . 3_546 ?
Ba1 As O4 114.56(3) 1_556 3_546 ?
O4 As O4 96.70(8) 7_466 3_546 ?
Pb2 As O5 108.85(17) . . ?
Ba1 As O5 122.30(7) 1_556 . ?
O4 As O5 102.49(4) 7_466 . ?
O4 As O5 102.49(4) 3_546 . ?
Pb2 As Pb2 20.9(2) . 5_467 ?
Ba1 As Pb2 7.47(8) 1_556 5_467 ?
O4 As Pb2 110.16(6) 7_466 5_467 ?
O4 As Pb2 110.16(6) 3_546 5_467 ?
O5 As Pb2 129.77(11) . 5_467 ?
Pb2 As As 142.16(17) . 5_567 ?
Ba1 As As 128.71(4) 1_556 5_567 ?
O4 As As 48.35(4) 7_466 5_567 ?
O4 As As 48.35(4) 3_546 5_567 ?
O5 As As 108.99(7) . 5_567 ?
Pb2 As As 121.24(9) 5_467 5_567 ?
Pb2 As Pb2 154.02(11) . 5_567 ?
Ba1 As Pb2 140.57(6) 1_556 5_567 ?
O4 As Pb2 49.43(4) 7_466 5_567 ?
O4 As Pb2 49.43(4) 3_546 5_567 ?
O5 As Pb2 97.14(9) . 5_567 ?
Pb2 As Pb2 133.09(13) 5_467 5_567 ?
As As Pb2 11.86(6) 5_567 5_567 ?
Pb2 As Ba1 161.87(16) . 1_656 ?
Ba1 As Ba1 148.42(2) 1_556 1_656 ?
O4 As Ba1 51.27(4) 7_466 1_656 ?
O4 As Ba1 51.27(4) 3_546 1_656 ?
O5 As Ba1 89.29(6) . 1_656 ?
Pb2 As Ba1 140.94(8) 5_467 1_656 ?
As As Ba1 19.707(17) 5_567 1_656 ?
Pb2 As Ba1 7.85(6) 5_567 1_656 ?
Pb2 As Pb2 168.7(2) . 1_655 ?
Ba1 As Pb2 155.26(6) 1_556 1_655 ?
O4 As Pb2 53.52(4) 7_466 1_655 ?
O4 As Pb2 53.52(4) 3_546 1_655 ?
O5 As Pb2 82.44(8) . 1_655 ?
Pb2 As Pb2 147.79(5) 5_467 1_655 ?
As As Pb2 26.55(5) 5_567 1_655 ?
Pb2 As Pb2 14.70(11) 5_567 1_655 ?
Ba1 As Pb2 6.85(5) 1_656 1_655 ?
M3TI O1 M1TI 128.01(7) . 3_455 ?
M3TI O1 M2TI 124.43(6) . 7_466 ?
M1TI O1 M2TI 98.82(5) 3_455 7_466 ?
M3TI O1 Pb2 97.95(8) . 3 ?
M1TI O1 Pb2 102.28(6) 3_455 3 ?
M2TI O1 Pb2 99.30(10) 7_466 3 ?
M3TI O1 Ba1 89.63(5) . 3_556 ?
M1TI O1 Ba1 103.26(5) 3_455 3_556 ?
M2TI O1 Ba1 108.92(5) 7_466 3_556 ?
Pb2 O1 Ba1 10.13(8) 3 3_556 ?
M3TI O1 Pb2 82.72(6) . 7_467 ?
M1TI O1 Pb2 103.77(5) 3_455 7_467 ?
M2TI O1 Pb2 116.86(8) 7_466 7_467 ?
Pb2 O1 Pb2 18.54(14) 3 7_467 ?
Ba1 O1 Pb2 8.42(6) 3_556 7_467 ?
M3TI O1 Pb2 66.25(4) . 3_455 ?
M1TI O1 Pb2 69.49(5) 3_455 3_455 ?
M2TI O1 Pb2 168.27(6) 7_466 3_455 ?
Pb2 O1 Pb2 82.83(9) 3 3_455 ?
Ba1 O1 Pb2 74.06(4) 3_556 3_455 ?
Pb2 O1 Pb2 66.87(8) 7_467 3_455 ?
M3TI O1 Pb2 150.83(5) . 7_466 ?
M1TI O1 Pb2 61.76(4) 3_455 7_466 ?
M2TI O1 Pb2 37.07(4) 7_466 7_466 ?
Pb2 O1 Pb2 106.75(9) 3 7_466 ?
Ba1 O1 Pb2 116.26(4) 3_556 7_466 ?
Pb2 O1 Pb2 124.09(7) 7_467 7_466 ?
Pb2 O1 Pb2 131.25(5) 3_455 7_466 ?
M3TI O1 Ba1 63.86(4) . 3_456 ?
M1TI O1 Ba1 72.53(4) 3_455 3_456 ?
M2TI O1 Ba1 171.21(5) 7_466 3_456 ?
Pb2 O1 Ba1 81.42(8) 3 3_456 ?
Ba1 O1 Ba1 72.42(3) 3_556 3_456 ?
Pb2 O1 Ba1 65.04(7) 7_467 3_456 ?
Pb2 O1 Ba1 3.10(3) 3_455 3_456 ?
Pb2 O1 Ba1 134.28(4) 7_466 3_456 ?
M2TI O2 M3TI 129.62(7) . 8_565 ?
M2TI O2 M3TI 127.63(7) . . ?
M3TI O2 M3TI 101.49(6) 8_565 . ?
M2TI O2 Pb2 69.85(6) . . ?
M3TI O2 Pb2 91.89(6) 8_565 . ?
M3TI O2 Pb2 101.90(7) . . ?
M2TI O2 Ba1 73.55(4) . 1_556 ?
M3TI O2 Ba1 92.84(4) 8_565 1_556 ?
M3TI O2 Ba1 96.08(4) . 1_556 ?
Pb2 O2 Ba1 5.83(4) . 1_556 ?
M2TI O2 Pb2 76.72(5) . 5_467 ?
M3TI O2 Pb2 93.60(6) 8_565 5_467 ?
M3TI O2 Pb2 91.23(5) . 5_467 ?
Pb2 O2 Pb2 10.69(8) . 5_467 ?
Ba1 O2 Pb2 4.86(3) 1_556 5_467 ?
M2TI O2 Pb2 154.99(6) . 3 ?
M3TI O2 Pb2 72.51(5) 8_565 3 ?
M3TI O2 Pb2 38.53(5) . 3 ?
Pb2 O2 Pb2 126.89(9) . 3 ?
Ba1 O2 Pb2 121.79(5) 1_556 3 ?
Pb2 O2 Pb2 117.47(3) 5_467 3 ?
M2TI O2 Ba1 155.66(5) . 3_556 ?
M3TI O2 Ba1 73.91(4) 8_565 3_556 ?
M3TI O2 Ba1 33.62(3) . 3_556 ?
Pb2 O2 Ba1 121.18(5) . 3_556 ?
Ba1 O2 Ba1 115.96(3) 1_556 3_556 ?
Pb2 O2 Ba1 111.57(4) 5_467 3_556 ?
Pb2 O2 Ba1 6.17(4) 3 3_556 ?
M2TI O2 Ba1 102.46(4) . 1_656 ?
M3TI O2 Ba1 31.47(3) 8_565 1_656 ?
M3TI O2 Ba1 120.99(5) . 1_656 ?
Pb2 O2 Ba1 64.89(5) . 1_656 ?
Ba1 O2 Ba1 67.558(19) 1_556 1_656 ?
Pb2 O2 Ba1 69.93(4) 5_467 1_656 ?
Pb2 O2 Ba1 101.87(4) 3 1_656 ?
Ba1 O2 Ba1 101.88(2) 3_556 1_656 ?
M2TI O2 Pb2 103.99(5) . 5_567 ?
M3TI O2 Pb2 33.27(4) 8_565 5_567 ?
M3TI O2 Pb2 116.49(6) . 5_567 ?
Pb2 O2 Pb2 60.57(8) . 5_567 ?
Ba1 O2 Pb2 62.81(4) 1_556 5_567 ?
Pb2 O2 Pb2 64.87(3) 5_467 5_567 ?
Pb2 O2 Pb2 100.82(3) 3 5_567 ?
Ba1 O2 Pb2 100.16(3) 3_556 5_567 ?
Ba1 O2 Pb2 6.18(4) 1_656 5_567 ?
M3TI O3 M3TI 161.58(10) 8_464 7_466 ?
M3TI O3 M3TI 98.19(3) 8_464 2_456 ?
M3TI O3 M3TI 93.74(3) 7_466 2_456 ?
M3TI O3 M3TI 93.74(3) 8_464 1_554 ?
M3TI O3 M3TI 98.19(3) 7_466 1_554 ?
M3TI O3 M3TI 99.06(7) 2_456 1_554 ?
M3TI O3 Ba1 80.79(5) 8_464 . ?
M3TI O3 Ba1 80.79(5) 7_466 . ?
M3TI O3 Ba1 130.47(4) 2_456 . ?
M3TI O3 Ba1 130.47(4) 1_554 . ?
M3TI O3 Pb2 80.61(7) 8_464 1_554 ?
M3TI O3 Pb2 81.24(7) 7_466 1_554 ?
M3TI O3 Pb2 140.30(8) 2_456 1_554 ?
M3TI O3 Pb2 120.63(8) 1_554 1_554 ?
Ba1 O3 Pb2 9.84(7) . 1_554 ?
M3TI O3 Pb2 81.24(7) 8_464 5_466 ?
M3TI O3 Pb2 80.61(7) 7_466 5_466 ?
M3TI O3 Pb2 120.63(7) 2_456 5_466 ?
M3TI O3 Pb2 140.30(8) 1_554 5_466 ?
Ba1 O3 Pb2 9.84(7) . 5_466 ?
Pb2 O3 Pb2 19.67(14) 1_554 5_466 ?
M3TI O3 Pb2 123.73(6) 8_464 7_466 ?
M3TI O3 Pb2 74.07(5) 7_466 7_466 ?
M3TI O3 Pb2 65.72(6) 2_456 7_466 ?
M3TI O3 Pb2 43.27(5) 1_554 7_466 ?
Ba1 O3 Pb2 151.37(4) . 7_466 ?
Pb2 O3 Pb2 145.88(3) 1_554 7_466 ?
Pb2 O3 Pb2 154.39(9) 5_466 7_466 ?
M3TI O3 Pb2 74.07(5) 8_464 3_454 ?
M3TI O3 Pb2 123.73(6) 7_466 3_454 ?
M3TI O3 Pb2 43.27(5) 2_456 3_454 ?
M3TI O3 Pb2 65.72(6) 1_554 3_454 ?
Ba1 O3 Pb2 151.37(4) . 3_454 ?
Pb2 O3 Pb2 154.39(9) 1_554 3_454 ?
Pb2 O3 Pb2 145.88(3) 5_466 3_454 ?
Pb2 O3 Pb2 57.26(7) 7_466 3_454 ?
M3TI O3 Ba1 122.37(5) 8_464 3 ?
M3TI O3 Ba1 74.77(4) 7_466 3 ?
M3TI O3 Ba1 71.62(4) 2_456 3 ?
M3TI O3 Ba1 37.79(3) 1_554 3 ?
Ba1 O3 Ba1 148.399(11) . 3 ?
Pb2 O3 Ba1 141.68(6) 1_554 3 ?
Pb2 O3 Ba1 153.37(6) 5_466 3 ?
Pb2 O3 Ba1 6.17(4) 7_466 3 ?
Pb2 O3 Ba1 59.94(4) 3_454 3 ?
M3TI O3 Ba1 74.77(4) 8_464 3_455 ?
M3TI O3 Ba1 122.37(5) 7_466 3_455 ?
M3TI O3 Ba1 37.79(3) 2_456 3_455 ?
M3TI O3 Ba1 71.62(4) 1_554 3_455 ?
Ba1 O3 Ba1 148.399(11) . 3_455 ?
Pb2 O3 Ba1 153.37(6) 1_554 3_455 ?
Pb2 O3 Ba1 141.68(6) 5_466 3_455 ?
Pb2 O3 Ba1 59.94(4) 7_466 3_455 ?
Pb2 O3 Ba1 6.17(4) 3_454 3_455 ?
Ba1 O3 Ba1 63.20(2) 3 3_455 ?
M3TI O3 Pb2 120.74(6) 8_464 3_554 ?
M3TI O3 Pb2 75.58(5) 7_466 3_554 ?
M3TI O3 Pb2 77.14(6) 2_456 3_554 ?
M3TI O3 Pb2 32.85(4) 1_554 3_554 ?
Ba1 O3 Pb2 144.94(3) . 3_554 ?
Pb2 O3 Pb2 137.38(10) 1_554 3_554 ?
Pb2 O3 Pb2 151.30(3) 5_466 3_554 ?
Pb2 O3 Pb2 11.93(8) 7_466 3_554 ?
Pb2 O3 Pb2 62.71(2) 3_454 3_554 ?
Ba1 O3 Pb2 5.76(4) 3 3_554 ?
Ba1 O3 Pb2 66.46(4) 3_455 3_554 ?
As O4 As 83.30(8) 7_466 3_454 ?
As O4 M3TI 114.579(19) 7_466 1_554 ?
As O4 M3TI 123.227(18) 3_454 1_554 ?
As O4 M3TI 123.227(18) 7_466 2_456 ?
As O4 M3TI 114.579(19) 3_454 2_456 ?
M3TI O4 M3TI 99.67(8) 1_554 2_456 ?
As O4 Pb2 21.79(6) 7_466 7_466 ?
As O4 Pb2 98.47(8) 3_454 7_466 ?
M3TI O4 Pb2 93.10(7) 1_554 7_466 ?
M3TI O4 Pb2 128.34(7) 2_456 7_466 ?
As O4 Pb2 98.47(8) 7_466 3_454 ?
As O4 Pb2 21.79(6) 3_454 3_454 ?
M3TI O4 Pb2 128.34(7) 1_554 3_454 ?
M3TI O4 Pb2 93.10(7) 2_456 3_454 ?
Pb2 O4 Pb2 116.96(10) 7_466 3_454 ?
As O4 Ba1 29.863(17) 7_466 3 ?
As O4 Ba1 98.80(7) 3_454 3 ?
M3TI O4 Ba1 84.744(9) 1_554 3 ?
M3TI O4 Ba1 135.090(16) 2_456 3 ?
Pb2 O4 Ba1 9.81(8) 7_466 3 ?
Pb2 O4 Ba1 119.05(8) 3_454 3 ?
As O4 Ba1 98.80(7) 7_466 3_455 ?
As O4 Ba1 29.863(17) 3_454 3_455 ?
M3TI O4 Ba1 135.090(16) 1_554 3_455 ?
M3TI O4 Ba1 84.744(9) 2_456 3_455 ?
Pb2 O4 Ba1 119.05(8) 7_466 3_455 ?
Pb2 O4 Ba1 9.81(8) 3_454 3_455 ?
Ba1 O4 Ba1 122.89(6) 3 3_455 ?
As O4 Pb2 37.09(5) 7_466 3_554 ?
As O4 Pb2 98.87(7) 3_454 3_554 ?
M3TI O4 Pb2 77.90(4) 1_554 3_554 ?
M3TI O4 Pb2 139.91(5) 2_456 3_554 ?
Pb2 O4 Pb2 17.88(13) 7_466 3_554 ?
Pb2 O4 Pb2 120.10(7) 3_454 3_554 ?
Ba1 O4 Pb2 8.07(6) 3 3_554 ?
Ba1 O4 Pb2 125.34(7) 3_455 3_554 ?
As O4 Pb2 98.87(7) 7_466 7_366 ?
As O4 Pb2 37.09(5) 3_454 7_366 ?
M3TI O4 Pb2 139.91(5) 1_554 7_366 ?
M3TI O4 Pb2 77.90(4) 2_456 7_366 ?
Pb2 O4 Pb2 120.10(7) 7_466 7_366 ?
Pb2 O4 Pb2 17.88(13) 3_454 7_366 ?
Ba1 O4 Pb2 125.34(7) 3 7_366 ?
Ba1 O4 Pb2 8.07(6) 3_455 7_366 ?
Pb2 O4 Pb2 128.99(8) 3_554 7_366 ?
As O5 M1TI 131.53(10) . . ?
As O5 M2TI 113.35(6) . 5_466 ?
M1TI O5 M2TI 95.05(6) . 5_466 ?
As O5 M2TI 113.35(6) . . ?
M1TI O5 M2TI 95.05(6) . . ?
M2TI O5 M2TI 104.29(8) 5_466 . ?
As O5 Pb2 25.68(7) . . ?
M1TI O5 Pb2 157.21(12) . . ?
M2TI O5 Pb2 98.86(7) 5_466 . ?
M2TI O5 Pb2 98.86(7) . . ?
As O5 Ba1 26.01(3) . 1_556 ?
M1TI O5 Ba1 157.53(9) . 1_556 ?
M2TI O5 Ba1 98.67(5) 5_466 1_556 ?
M2TI O5 Ba1 98.67(5) . 1_556 ?
Pb2 O5 Ba1 0.33(7) . 1_556 ?
As O5 Pb2 26.24(6) . 5_467 ?
M1TI O5 Pb2 157.76(9) . 5_467 ?
M2TI O5 Pb2 98.53(6) 5_466 5_467 ?
M2TI O5 Pb2 98.53(6) . 5_467 ?
Pb2 O5 Pb2 0.55(11) . 5_467 ?
Ba1 O5 Pb2 0.23(5) 1_556 5_467 ?
As O5 Ba1 63.19(5) . 1_656 ?
M1TI O5 Ba1 68.34(5) . 1_656 ?
M2TI O5 Ba1 126.65(4) 5_466 1_656 ?
M2TI O5 Ba1 126.65(4) . 1_656 ?
Pb2 O5 Ba1 88.87(8) . 1_656 ?
Ba1 O5 Ba1 89.20(4) 1_556 1_656 ?
Pb2 O5 Ba1 89.42(6) 5_467 1_656 ?
As O5 Pb2 166.61(10) . 5_466 ?
M1TI O5 Pb2 61.87(7) . 5_466 ?
M2TI O5 Pb2 60.39(5) 5_466 5_466 ?
M2TI O5 Pb2 60.39(5) . 5_466 ?
Pb2 O5 Pb2 140.92(8) . 5_466 ?
Ba1 O5 Pb2 140.60(7) 1_556 5_466 ?
Pb2 O5 Pb2 140.37(10) 5_467 5_466 ?
Ba1 O5 Pb2 130.21(7) 1_656 5_466 ?
Pb2 Ba1 Pb2 180.0 5_466 1_554 ?
Pb2 Ba1 As 30.2(3) 5_466 5_466 ?
Pb2 Ba1 As 149.8(3) 1_554 5_466 ?
Pb2 Ba1 As 149.8(3) 5_466 1_554 ?
Pb2 Ba1 As 30.2(3) 1_554 1_554 ?
As Ba1 As 180.0 5_466 1_554 ?
Pb2 Ba1 O1 59.9(3) 5_466 7_466 ?
Pb2 Ba1 O1 120.1(3) 1_554 7_466 ?
As Ba1 O1 85.56(3) 5_466 7_466 ?
As Ba1 O1 94.44(3) 1_554 7_466 ?
Pb2 Ba1 O1 120.1(3) 5_466 3_444 ?
Pb2 Ba1 O1 59.9(3) 1_554 3_444 ?
As Ba1 O1 94.44(3) 5_466 3_444 ?
As Ba1 O1 85.56(3) 1_554 3_444 ?
O1 Ba1 O1 180.00(4) 7_466 3_444 ?
Pb2 Ba1 O1 120.1(3) 5_466 8_464 ?
Pb2 Ba1 O1 59.9(3) 1_554 8_464 ?
As Ba1 O1 94.44(3) 5_466 8_464 ?
As Ba1 O1 85.56(3) 1_554 8_464 ?
O1 Ba1 O1 120.77(5) 7_466 8_464 ?
O1 Ba1 O1 59.23(5) 3_444 8_464 ?
Pb2 Ba1 O1 59.9(3) 5_466 4_446 ?
Pb2 Ba1 O1 120.1(3) 1_554 4_446 ?
As Ba1 O1 85.56(3) 5_466 4_446 ?
As Ba1 O1 94.44(3) 1_554 4_446 ?
O1 Ba1 O1 59.23(5) 7_466 4_446 ?
O1 Ba1 O1 120.77(5) 3_444 4_446 ?
O1 Ba1 O1 180.00(4) 8_464 4_446 ?
Pb2 Ba1 O4 122.4(3) 5_466 7_465 ?
Pb2 Ba1 O4 57.6(3) 1_554 7_465 ?
As Ba1 O4 144.42(3) 5_466 7_465 ?
As Ba1 O4 35.58(3) 1_554 7_465 ?
O1 Ba1 O4 62.58(3) 7_466 7_465 ?
O1 Ba1 O4 117.42(3) 3_444 7_465 ?
O1 Ba1 O4 89.31(3) 8_464 7_465 ?
O1 Ba1 O4 90.69(3) 4_446 7_465 ?
Pb2 Ba1 O4 57.6(3) 5_466 3_445 ?
Pb2 Ba1 O4 122.4(3) 1_554 3_445 ?
As Ba1 O4 35.58(3) 5_466 3_445 ?
As Ba1 O4 144.42(3) 1_554 3_445 ?
O1 Ba1 O4 117.42(3) 7_466 3_445 ?
O1 Ba1 O4 62.58(3) 3_444 3_445 ?
O1 Ba1 O4 90.69(3) 8_464 3_445 ?
O1 Ba1 O4 89.31(3) 4_446 3_445 ?
O4 Ba1 O4 180.0 7_465 3_445 ?
Pb2 Ba1 O4 57.6(3) 5_466 7_365 ?
Pb2 Ba1 O4 122.4(3) 1_554 7_365 ?
As Ba1 O4 35.58(3) 5_466 7_365 ?
As Ba1 O4 144.42(3) 1_554 7_365 ?
O1 Ba1 O4 89.31(3) 7_466 7_365 ?
O1 Ba1 O4 90.69(3) 3_444 7_365 ?
O1 Ba1 O4 62.58(3) 8_464 7_365 ?
O1 Ba1 O4 117.42(3) 4_446 7_365 ?
O4 Ba1 O4 122.89(6) 7_465 7_365 ?
O4 Ba1 O4 57.11(6) 3_445 7_365 ?
Pb2 Ba1 O4 122.4(3) 5_466 3_545 ?
Pb2 Ba1 O4 57.6(3) 1_554 3_545 ?
As Ba1 O4 144.42(3) 5_466 3_545 ?
As Ba1 O4 35.58(3) 1_554 3_545 ?
O1 Ba1 O4 90.69(3) 7_466 3_545 ?
O1 Ba1 O4 89.31(3) 3_444 3_545 ?
O1 Ba1 O4 117.42(3) 8_464 3_545 ?
O1 Ba1 O4 62.58(3) 4_446 3_545 ?
O4 Ba1 O4 57.11(6) 7_465 3_545 ?
O4 Ba1 O4 122.89(6) 3_445 3_545 ?
O4 Ba1 O4 180.0 7_365 3_545 ?
Pb2 Ba1 O5 1.5(3) 5_466 5_466 ?
Pb2 Ba1 O5 178.5(3) 1_554 5_466 ?
As Ba1 O5 31.70(4) 5_466 5_466 ?
As Ba1 O5 148.30(4) 1_554 5_466 ?
O1 Ba1 O5 58.61(4) 7_466 5_466 ?
O1 Ba1 O5 121.39(4) 3_444 5_466 ?
O1 Ba1 O5 121.39(4) 8_464 5_466 ?
O1 Ba1 O5 58.61(4) 4_446 5_466 ?
O4 Ba1 O5 121.18(3) 7_465 5_466 ?
O4 Ba1 O5 58.82(3) 3_445 5_466 ?
O4 Ba1 O5 58.82(3) 7_365 5_466 ?
O4 Ba1 O5 121.18(3) 3_545 5_466 ?
Pb2 Ba1 O5 178.5(3) 5_466 1_554 ?
Pb2 Ba1 O5 1.5(3) 1_554 1_554 ?
As Ba1 O5 148.30(4) 5_466 1_554 ?
As Ba1 O5 31.70(4) 1_554 1_554 ?
O1 Ba1 O5 121.39(4) 7_466 1_554 ?
O1 Ba1 O5 58.61(4) 3_444 1_554 ?
O1 Ba1 O5 58.61(4) 8_464 1_554 ?
O1 Ba1 O5 121.39(4) 4_446 1_554 ?
O4 Ba1 O5 58.82(3) 7_465 1_554 ?
O4 Ba1 O5 121.18(3) 3_445 1_554 ?
O4 Ba1 O5 121.18(3) 7_365 1_554 ?
O4 Ba1 O5 58.82(3) 3_545 1_554 ?
O5 Ba1 O5 180.0 5_466 1_554 ?
Pb2 Ba1 O3 90.0 5_466 . ?
Pb2 Ba1 O3 90.0 1_554 . ?
As Ba1 O3 90.0 5_466 . ?
As Ba1 O3 90.0 1_554 . ?
O1 Ba1 O3 60.38(2) 7_466 . ?
O1 Ba1 O3 119.62(2) 3_444 . ?
O1 Ba1 O3 60.38(2) 8_464 . ?
O1 Ba1 O3 119.62(2) 4_446 . ?
O4 Ba1 O3 61.45(3) 7_465 . ?
O4 Ba1 O3 118.55(3) 3_445 . ?
O4 Ba1 O3 61.45(3) 7_365 . ?
O4 Ba1 O3 118.55(3) 3_545 . ?
O5 Ba1 O3 90.0 5_466 . ?
O5 Ba1 O3 90.0 1_554 . ?
Pb2 Ba1 O3 90.0 5_466 5_465 ?
Pb2 Ba1 O3 90.0 1_554 5_465 ?
As Ba1 O3 90.0 5_466 5_465 ?
As Ba1 O3 90.0 1_554 5_465 ?
O1 Ba1 O3 119.62(2) 7_466 5_465 ?
O1 Ba1 O3 60.38(2) 3_444 5_465 ?
O1 Ba1 O3 119.62(2) 8_464 5_465 ?
O1 Ba1 O3 60.38(2) 4_446 5_465 ?
O4 Ba1 O3 118.55(3) 7_465 5_465 ?
O4 Ba1 O3 61.45(3) 3_445 5_465 ?
O4 Ba1 O3 118.55(3) 7_365 5_465 ?
O4 Ba1 O3 61.45(3) 3_545 5_465 ?
O5 Ba1 O3 90.0 5_466 5_465 ?
O5 Ba1 O3 90.0 1_554 5_465 ?
O3 Ba1 O3 180.0 . 5_465 ?
Pb2 Ba1 M3TI 88.89(19) 5_466 7_466 ?
Pb2 Ba1 M3TI 91.11(19) 1_554 7_466 ?
As Ba1 M3TI 106.427(11) 5_466 7_466 ?
As Ba1 M3TI 73.573(11) 1_554 7_466 ?
O1 Ba1 M3TI 33.95(3) 7_466 7_466 ?
O1 Ba1 M3TI 146.05(3) 3_444 7_466 ?
O1 Ba1 M3TI 92.08(3) 8_464 7_466 ?
O1 Ba1 M3TI 87.92(3) 4_446 7_466 ?
O4 Ba1 M3TI 38.01(3) 7_465 7_466 ?
O4 Ba1 M3TI 141.99(3) 3_445 7_466 ?
O4 Ba1 M3TI 91.18(3) 7_365 7_466 ?
O4 Ba1 M3TI 88.82(3) 3_545 7_466 ?
O5 Ba1 M3TI 87.97(2) 5_466 7_466 ?
O5 Ba1 M3TI 92.03(2) 1_554 7_466 ?
O3 Ba1 M3TI 36.624(5) . 7_466 ?
O3 Ba1 M3TI 143.376(5) 5_465 7_466 ?
Pb2 Ba1 M3TI 91.11(19) 5_466 3_444 ?
Pb2 Ba1 M3TI 88.89(19) 1_554 3_444 ?
As Ba1 M3TI 73.573(11) 5_466 3_444 ?
As Ba1 M3TI 106.427(11) 1_554 3_444 ?
O1 Ba1 M3TI 146.05(3) 7_466 3_444 ?
O1 Ba1 M3TI 33.95(3) 3_444 3_444 ?
O1 Ba1 M3TI 87.92(3) 8_464 3_444 ?
O1 Ba1 M3TI 92.08(3) 4_446 3_444 ?
O4 Ba1 M3TI 141.99(3) 7_465 3_444 ?
O4 Ba1 M3TI 38.01(3) 3_445 3_444 ?
O4 Ba1 M3TI 88.82(3) 7_365 3_444 ?
O4 Ba1 M3TI 91.18(3) 3_545 3_444 ?
O5 Ba1 M3TI 92.03(2) 5_466 3_444 ?
O5 Ba1 M3TI 87.97(2) 1_554 3_444 ?
O3 Ba1 M3TI 143.376(5) . 3_444 ?
O3 Ba1 M3TI 36.624(5) 5_465 3_444 ?
M3TI Ba1 M3TI 180.0 7_466 3_444 ?
Pb2 Ba1 M3TI 91.11(19) 5_466 8_464 ?
Pb2 Ba1 M3TI 88.89(19) 1_554 8_464 ?
As Ba1 M3TI 73.573(11) 5_466 8_464 ?
As Ba1 M3TI 106.427(11) 1_554 8_464 ?
O1 Ba1 M3TI 92.08(3) 7_466 8_464 ?
O1 Ba1 M3TI 87.92(3) 3_444 8_464 ?
O1 Ba1 M3TI 33.95(3) 8_464 8_464 ?
O1 Ba1 M3TI 146.05(3) 4_446 8_464 ?
O4 Ba1 M3TI 91.18(3) 7_465 8_464 ?
O4 Ba1 M3TI 88.82(3) 3_445 8_464 ?
O4 Ba1 M3TI 38.01(3) 7_365 8_464 ?
O4 Ba1 M3TI 141.99(3) 3_545 8_464 ?
O5 Ba1 M3TI 92.03(2) 5_466 8_464 ?
O5 Ba1 M3TI 87.97(2) 1_554 8_464 ?
O3 Ba1 M3TI 36.624(5) . 8_464 ?
O3 Ba1 M3TI 143.376(5) 5_465 8_464 ?
M3TI Ba1 M3TI 73.248(10) 7_466 8_464 ?
M3TI Ba1 M3TI 106.752(10) 3_444 8_464 ?
Pb2 Ba1 M3TI 88.89(19) 5_466 4_446 ?
Pb2 Ba1 M3TI 91.11(19) 1_554 4_446 ?
As Ba1 M3TI 106.427(11) 5_466 4_446 ?
As Ba1 M3TI 73.573(11) 1_554 4_446 ?
O1 Ba1 M3TI 87.92(3) 7_466 4_446 ?
O1 Ba1 M3TI 92.08(3) 3_444 4_446 ?
O1 Ba1 M3TI 146.05(3) 8_464 4_446 ?
O1 Ba1 M3TI 33.95(3) 4_446 4_446 ?
O4 Ba1 M3TI 88.82(3) 7_465 4_446 ?
O4 Ba1 M3TI 91.18(3) 3_445 4_446 ?
O4 Ba1 M3TI 141.99(3) 7_365 4_446 ?
O4 Ba1 M3TI 38.01(3) 3_545 4_446 ?
O5 Ba1 M3TI 87.97(2) 5_466 4_446 ?
O5 Ba1 M3TI 92.03(2) 1_554 4_446 ?
O3 Ba1 M3TI 143.376(5) . 4_446 ?
O3 Ba1 M3TI 36.624(5) 5_465 4_446 ?
M3TI Ba1 M3TI 106.752(11) 7_466 4_446 ?
M3TI Ba1 M3TI 73.248(11) 3_444 4_446 ?
M3TI Ba1 M3TI 180.0 8_464 4_446 ?
Ba1 Pb2 Pb2 0.0(3) 1_556 5_467 ?
Ba1 Pb2 As 136.4(4) 1_556 . ?
Pb2 Pb2 As 136.4(4) 5_467 . ?
Ba1 Pb2 As 22.7(2) 1_556 5_467 ?
Pb2 Pb2 As 22.7(2) 5_467 5_467 ?
As Pb2 As 159.1(2) . 5_467 ?
Ba1 Pb2 O5 178.1(4) 1_556 . ?
Pb2 Pb2 O5 178.1(4) 5_467 . ?
As Pb2 O5 45.47(14) . . ?
As Pb2 O5 155.45(15) 5_467 . ?
Ba1 Pb2 O1 110.0(3) 1_556 3_445 ?
Pb2 Pb2 O1 110.0(3) 5_467 3_445 ?
As Pb2 O1 106.51(19) . 3_445 ?
As Pb2 O1 91.04(10) 5_467 3_445 ?
O5 Pb2 O1 68.47(9) . 3_445 ?
Ba1 Pb2 O1 110.0(3) 1_556 8_465 ?
Pb2 Pb2 O1 110.0(3) 5_467 8_465 ?
As Pb2 O1 106.51(19) . 8_465 ?
As Pb2 O1 91.04(10) 5_467 8_465 ?
O5 Pb2 O1 68.47(9) . 8_465 ?
O1 Pb2 O1 64.95(9) 3_445 8_465 ?
Ba1 Pb2 O4 112.6(3) 1_556 7_466 ?
Pb2 Pb2 O4 112.6(3) 5_467 7_466 ?
As Pb2 O4 36.55(7) . 7_466 ?
As Pb2 O4 130.43(12) 5_467 7_466 ?
O5 Pb2 O4 68.90(9) . 7_466 ?
O1 Pb2 O4 137.36(15) 3_445 7_466 ?
O1 Pb2 O4 100.03(8) 8_465 7_466 ?
Ba1 Pb2 O4 112.6(3) 1_556 3_546 ?
Pb2 Pb2 O4 112.6(3) 5_467 3_546 ?
As Pb2 O4 36.55(7) . 3_546 ?
As Pb2 O4 130.43(12) 5_467 3_546 ?
O5 Pb2 O4 68.90(9) . 3_546 ?
O1 Pb2 O4 100.03(8) 3_445 3_546 ?
O1 Pb2 O4 137.36(15) 8_465 3_546 ?
O4 Pb2 O4 63.04(10) 7_466 3_546 ?
Ba1 Pb2 O3 80.16(7) 1_556 1_556 ?
Pb2 Pb2 O3 80.16(7) 5_467 1_556 ?
As Pb2 O3 97.10(6) . 1_556 ?
As Pb2 O3 80.93(7) 5_467 1_556 ?
O5 Pb2 O3 99.83(7) . 1_556 ?
O1 Pb2 O3 125.98(9) 3_445 1_556 ?
O1 Pb2 O3 61.93(3) 8_465 1_556 ?
O4 Pb2 O3 63.30(4) 7_466 1_556 ?
O4 Pb2 O3 125.51(10) 3_546 1_556 ?
Ba1 Pb2 O3 80.16(7) 1_556 5_466 ?
Pb2 Pb2 O3 80.16(7) 5_467 5_466 ?
As Pb2 O3 97.10(6) . 5_466 ?
As Pb2 O3 80.93(7) 5_467 5_466 ?
O5 Pb2 O3 99.83(7) . 5_466 ?
O1 Pb2 O3 61.93(3) 3_445 5_466 ?
O1 Pb2 O3 125.98(9) 8_465 5_466 ?
O4 Pb2 O3 125.51(10) 7_466 5_466 ?
O4 Pb2 O3 63.30(4) 3_546 5_466 ?
O3 Pb2 O3 160.33(14) 1_556 5_466 ?
Ba1 Pb2 O1 51.5(2) 1_556 7_467 ?
Pb2 Pb2 O1 51.5(2) 5_467 7_467 ?
As Pb2 O1 90.49(15) . 7_467 ?
As Pb2 O1 70.89(10) 5_467 7_467 ?
O5 Pb2 O1 130.07(11) . 7_467 ?
O1 Pb2 O1 161.46(14) 3_445 7_467 ?
O1 Pb2 O1 117.91(6) 8_465 7_467 ?
O4 Pb2 O1 61.19(6) 7_466 7_467 ?
O4 Pb2 O1 89.16(9) 3_546 7_467 ?
O3 Pb2 O1 56.85(4) 1_556 7_467 ?
O3 Pb2 O1 109.50(9) 5_466 7_467 ?
Ba1 Pb2 O1 51.5(2) 1_556 4_447 ?
Pb2 Pb2 O1 51.5(2) 5_467 4_447 ?
As Pb2 O1 90.49(15) . 4_447 ?
As Pb2 O1 70.89(10) 5_467 4_447 ?
O5 Pb2 O1 130.07(11) . 4_447 ?
O1 Pb2 O1 117.91(6) 3_445 4_447 ?
O1 Pb2 O1 161.46(14) 8_465 4_447 ?
O4 Pb2 O1 89.16(9) 7_466 4_447 ?
O4 Pb2 O1 61.19(6) 3_546 4_447 ?
O3 Pb2 O1 109.50(9) 1_556 4_447 ?
O3 Pb2 O1 56.85(4) 5_466 4_447 ?
O1 Pb2 O1 53.09(7) 7_467 4_447 ?
Ba1 Pb2 O4 49.5(2) 1_556 3_446 ?
Pb2 Pb2 O4 49.5(2) 5_467 3_446 ?
As Pb2 O4 154.49(4) . 3_446 ?
As Pb2 O4 32.75(5) 5_467 3_446 ?
O5 Pb2 O4 128.97(10) . 3_446 ?
O1 Pb2 O4 60.52(6) 3_445 3_446 ?
O1 Pb2 O4 88.30(9) 8_465 3_446 ?
O4 Pb2 O4 162.12(13) 7_466 3_446 ?
O4 Pb2 O4 120.10(7) 3_546 3_446 ?
O3 Pb2 O4 108.26(10) 1_556 3_446 ?
O3 Pb2 O4 57.64(5) 5_466 3_446 ?
O1 Pb2 O4 100.93(11) 7_467 3_446 ?
O1 Pb2 O4 78.74(8) 4_447 3_446 ?
Ba1 Pb2 O4 49.5(2) 1_556 7_366 ?
Pb2 Pb2 O4 49.5(2) 5_467 7_366 ?
As Pb2 O4 154.49(4) . 7_366 ?
As Pb2 O4 32.75(5) 5_467 7_366 ?
O5 Pb2 O4 128.97(10) . 7_366 ?
O1 Pb2 O4 88.30(9) 3_445 7_366 ?
O1 Pb2 O4 60.52(6) 8_465 7_366 ?
O4 Pb2 O4 120.10(7) 7_466 7_366 ?
O4 Pb2 O4 162.12(13) 3_546 7_366 ?
O3 Pb2 O4 57.64(5) 1_556 7_366 ?
O3 Pb2 O4 108.26(10) 5_466 7_366 ?
O1 Pb2 O4 78.74(8) 7_467 7_366 ?
O1 Pb2 O4 100.93(11) 4_447 7_366 ?
O4 Pb2 O4 51.01(8) 3_446 7_366 ?
Ba1 Pb2 As 110.4(3) 1_556 5_567 ?
Pb2 Pb2 As 110.4(3) 5_467 5_567 ?
As Pb2 As 25.98(11) . 5_567 ?
As Pb2 As 133.09(13) 5_467 5_567 ?
O5 Pb2 As 71.46(9) . 5_567 ?
O1 Pb2 As 127.12(11) 3_445 5_567 ?
O1 Pb2 As 127.12(11) 8_465 5_567 ?
O4 Pb2 As 32.10(5) 7_466 5_567 ?
O4 Pb2 As 32.10(5) 3_546 5_567 ?
O3 Pb2 As 93.41(6) 1_556 5_567 ?
O3 Pb2 As 93.41(6) 5_466 5_567 ?
O1 Pb2 As 67.40(6) 7_467 5_567 ?
O1 Pb2 As 67.40(6) 4_447 5_567 ?
O4 Pb2 As 144.46(8) 3_446 5_567 ?
O4 Pb2 As 144.46(8) 7_366 5_567 ?
Ba1 Pb2 M3TI 82.2(2) 1_556 3_445 ?
Pb2 Pb2 M3TI 82.2(2) 5_467 3_445 ?
As Pb2 M3TI 120.37(10) . 3_445 ?
As Pb2 M3TI 69.35(6) 5_467 3_445 ?
O5 Pb2 M3TI 96.66(8) . 3_445 ?
O1 Pb2 M3TI 33.24(3) 3_445 3_445 ?
O1 Pb2 M3TI 91.01(8) 8_465 3_445 ?
O4 Pb2 M3TI 156.53(10) 7_466 3_445 ?
O4 Pb2 M3TI 94.92(4) 3_546 3_445 ?
O3 Pb2 M3TI 139.51(10) 1_556 3_445 ?
O3 Pb2 M3TI 36.219(17) 5_466 3_445 ?
O1 Pb2 M3TI 130.57(11) 7_467 3_445 ?
O1 Pb2 M3TI 86.53(5) 4_447 3_445 ?
O4 Pb2 M3TI 36.82(4) 3_446 3_445 ?
O4 Pb2 M3TI 83.36(8) 7_366 3_445 ?
As Pb2 M3TI 126.94(4) 5_567 3_445 ?
Ba1 Pb2 M3TI 82.2(2) 1_556 8_465 ?
Pb2 Pb2 M3TI 82.22(19) 5_467 8_465 ?
As Pb2 M3TI 120.37(10) . 8_465 ?
As Pb2 M3TI 69.35(6) 5_467 8_465 ?
O5 Pb2 M3TI 96.66(8) . 8_465 ?
O1 Pb2 M3TI 91.01(8) 3_445 8_465 ?
O1 Pb2 M3TI 33.24(3) 8_465 8_465 ?
O4 Pb2 M3TI 94.92(4) 7_466 8_465 ?
O4 Pb2 M3TI 156.53(10) 3_546 8_465 ?
O3 Pb2 M3TI 36.219(17) 1_556 8_465 ?
O3 Pb2 M3TI 139.51(10) 5_466 8_465 ?
O1 Pb2 M3TI 86.53(5) 7_467 8_465 ?
O1 Pb2 M3TI 130.57(11) 4_447 8_465 ?
O4 Pb2 M3TI 83.36(8) 3_446 8_465 ?
O4 Pb2 M3TI 36.82(4) 7_366 8_465 ?
As Pb2 M3TI 126.94(4) 5_567 8_465 ?
M3TI Pb2 M3TI 105.37(8) 3_445 8_465 ?
Ba1 Pb2 M3TI 80.06(19) 1_556 7_467 ?
Pb2 Pb2 M3TI 80.06(19) 5_467 7_467 ?
As Pb2 M3TI 73.73(9) . 7_467 ?
As Pb2 M3TI 93.85(9) 5_467 7_467 ?
O5 Pb2 M3TI 101.05(8) . 7_467 ?
O1 Pb2 M3TI 159.49(9) 3_445 7_467 ?
O1 Pb2 M3TI 95.02(3) 8_465 7_467 ?
O4 Pb2 M3TI 37.47(3) 7_466 7_467 ?
O4 Pb2 M3TI 91.89(8) 3_546 7_467 ?
O3 Pb2 M3TI 36.047(17) 1_556 7_467 ?
O3 Pb2 M3TI 138.55(10) 5_466 7_467 ?
O1 Pb2 M3TI 33.07(3) 7_467 7_467 ?
O1 Pb2 M3TI 82.46(7) 4_447 7_467 ?
O4 Pb2 M3TI 126.60(11) 3_446 7_467 ?
O4 Pb2 M3TI 85.14(5) 7_366 7_467 ?
As Pb2 M3TI 60.64(4) 5_567 7_467 ?
M3TI Pb2 M3TI 162.28(12) 3_445 7_467 ?
M3TI Pb2 M3TI 72.234(17) 8_465 7_467 ?
 
_refine_diff_density_max    2.496
_refine_diff_density_min   -2.033
_refine_diff_density_rms    0.168



