# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1861559'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ca6.983 O28 Pb3.517 V7'
_chemical_formula_weight         1813.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_space_group_name_Hall  'R 3;-2"c'
_symmetry_Int_Tables_number      161

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_cell_length_a                   10.9801(9)
_cell_length_b                   10.9801(9)
_cell_length_c                   38.5568(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4025.65(33)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            6

_cell_measurement_reflns_used    16900
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.69
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.4874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4877

_exptl_absorpt_coefficient_mu    25.737
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'Bruker Smart Apex II'
_diffrn_measurement_device_type  ?
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            16900
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_full        30.69
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1388
_reflns_number_gt                1294
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_gt          0.0456
_refine_ls_R_factor_all          0.0393
_refine_ls_wR_factor_ref         0.0470
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_goodness_of_fit_gt    1.02
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1388
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_number_constraints    41
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.001225F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0431
_refine_ls_shift/su_mean         0.0076
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1480(150)
_refine_ls_abs_structure_details 
;  0 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
V 0.3005 0.5294 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb_m3 Pb 0.79150(13) 0.18680(13) -0.3422(13) Uani 0.0267(2) 18 0.848(8) d . . .
Pb_m4 Pb 0 0 -0.3160(13) Uani 0.0470(16) 6 0.3151 d . . .
V1 V 0.666667 0.333333 -0.4009(13) Uani 0.0069(6) 6 1 d . . .
V2 V 0.17424(17) 0.31674(19) -0.3670(13) Uani 0.0087(6) 18 1 d . . .
V3 V 0.48549(17) 0.00952(17) -0.3002(13) Uani 0.0062(5) 18 1 d . . .
Ca_m1 Ca 0.05710(17) 0.52540(17) -0.4024(13) Uani 0.0116(7) 18 0.942(5) d . . .
Ca_m2 Ca 0.28005(18) 0.12636(18) -0.4340(13) Uani 0.0207(7) 18 0.9 d . . .
Ca_m5 Ca 0 0 -0.0001(13) Uani 0.0126(8) 6 1 d . . .
O11 O 0.666667 0.333333 -0.3559(13) Uani 0.016(3) 6 1 d . . .
O33 O 0.6463(10) 0.0881(10) -0.2802(13) Uani 0.029(3) 18 1 d . . .
O31 O 0.4053(7) -0.1659(7) -0.2898(13) Uani 0.011(2) 18 1 d . . .
O34 O 0.5118(8) 0.0384(10) -0.3436(13) Uani 0.017(3) 18 1 d . . .
O24 O 0.2418(8) 0.4920(9) -0.3742(13) Uani 0.022(3) 18 1 d . . .
O32 O 0.3764(9) 0.0695(8) -0.2868(13) Uani 0.018(3) 18 1 d . . .
O23 O 0.2880(8) 0.2774(7) -0.3881(13) Uani 0.014(3) 18 1 d . . .
O22 O 0.0064(9) 0.2308(12) -0.3810(13) Uani 0.040(4) 18 1 d . . .
O12 O 0.6733(8) 0.4857(8) -0.4133(13) Uani 0.022(3) 18 1 d . . .
O21 O 0.1879(12) 0.2864(16) -0.3233(13) Uani 0.053(6) 18 1 d . . .
Ca_m3 Ca 0.79150(13) 0.18680(13) -0.3422(13) Uani 0.0267(2) 18 0.152(8) d . . .
Pb_m4_2 Pb 0 0 -0.3351(13) Uani 0.022(2) 6 0.1263 d . . .
Pb_m1 Pb 0.05710(17) 0.52540(17) -0.4024(13) Uani 0.0116(7) 18 0.058(5) d . . .
Pb_m4_3 Pb -0.0777(19) -0.102(2) -0.3114(13) Uiso 0.008(3) 18 0.0197 d . . .
Pb_m2 Pb 0.28005(18) 0.12636(18) -0.4340(13) Uani 0.0207(7) 18 0.1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Pb_m3 Pb 0.0003(2) 0.00010(15) 0.00017(4) 0.00064(15) -0.00008(3) 0.000010(7)
-0.0015(2) 0.00035(4) -0.000014(7) -0.000051(6)
Pb_m4 Pb 0.0072(12) 0.0010(10) 0.0000(2) -0.0062(15) 0.00001(12) 0 -0.0072(12)
0.0000(2) 0 -0.00015(5)
Ca_m3 Ca 0.0003(2) 0.00010(15) 0.00017(4) 0.00064(15) -0.00008(3) 0.000010(7)
-0.0015(2) 0.00035(4) -0.000014(7) -0.000051(6)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb_m3 V3 . 2_655 3.25(3) ?
Pb_m3 Ca_m2 . 2_655 3.72(7) ?
Pb_m3 O23 . 2_655 2.45(5) ?
Pb_m3 Ca_m3 . . 0 ?
Pb_m3 Pb_m4_3 . 3_655 3.06(4) ?
Pb_m4 V1 . 16_555 3.15(7) ?
Pb_m4 Ca_m3 . 1_455 3.894(18) ?
Pb_m4 Ca_m3 . 2_545 3.894(18) ?
Pb_m4 Ca_m3 . 3_665 3.894(18) ?
Pb_m4 Pb_m4_2 . . 0.74(7) ?
Pb_m4 Pb_m4_3 . . 1.03(2) ?
Pb_m4 Pb_m4_3 . 2_555 1.03(3) ?
Pb_m4 Pb_m4_3 . 3_555 1.03(3) ?
V1 O11 . . 1.74(7) ?
V1 O12 . . 1.71(2) ?
V1 O12 . 2_655 1.71(2) ?
V1 O12 . 3_665 1.71(2) ?
V1 Ca_m3 . . 3.43(5) ?
V1 Ca_m3 . 2_655 3.43(5) ?
V1 Ca_m3 . 3_665 3.43(5) ?
V1 Pb_m4_3 . 10_554 3.14(7) ?
V1 Pb_m4_3 . 11_554 3.14(7) ?
V1 Pb_m4_3 . 12_554 3.14(7) ?
V2 Ca_m1 . . 3.42(3) ?
V2 Ca_m1 . 2_665 3.24(3) ?
V2 O24 . . 1.704(15) ?
V2 O23 . . 1.72(3) ?
V2 O22 . . 1.68(2) ?
V2 O21 . . 1.74(7) ?
V2 Ca_m3 . 3_665 3.33(2) ?
V2 Pb_m1 . 2_665 3.24(3) ?
V2 Pb_m4_3 . 3_555 3.24(5) ?
V3 Ca_m2 . 17_545 3.25(3) ?
V3 Ca_m2 . 18_545 3.29(3) ?
V3 O33 . . 1.71(3) ?
V3 O31 . . 1.718(18) ?
V3 O34 . . 1.70(7) ?
V3 O32 . . 1.71(2) ?
V3 Ca_m3 . . 3.34(3) ?
V3 Ca_m3 . 3_665 3.25(3) ?
V3 Pb_m2 . 17_545 3.25(3) ?
Ca_m1 Ca_m2 . 2_555 3.74(2) ?
Ca_m1 Ca_m2 . 3_565 4.04(2) ?
Ca_m1 Ca_m5 . 13_554 3.74(5) ?
Ca_m1 O33 . 11_554 2.28(5) ?
Ca_m1 O34 . 2_555 2.44(7) ?
Ca_m1 O32 . 12_454 2.38(6) ?
Ca_m1 Ca_m3 . 1_455 4.11(4) ?
Ca_m1 Ca_m3 . 2_555 3.96(4) ?
Ca_m1 Ca_m3 . 11_554 4.11(7) ?
Ca_m1 Pb_m1 . . 0 ?
Ca_m1 Pb_m2 . 2_555 3.74(2) ?
Ca_m2 Ca_m5 . 4_554 3.69(5) ?
Ca_m2 O31 . 11_554 2.44(3) ?
Ca_m2 O23 . . 2.40(5) ?
Ca_m2 O22 . 3_555 2.41(6) ?
Ca_m2 O12 . 2_655 2.44(2) ?
Ca_m2 O21 . 10_554 2.38(6) ?
Ca_m2 Ca_m3 . 3_665 3.72(7) ?
Ca_m2 Pb_m1 . 3_555 3.74(2) ?
Ca_m2 Pb_m4_3 . 12_554 3.50(4) ?
Ca_m2 Pb_m2 . . 0 ?
Ca_m5 O31 . 7_455 2.32(5) ?
Ca_m5 O31 . 8_445 2.32(5) ?
Ca_m5 O31 . 9_555 2.32(5) ?
Ca_m5 O24 . 7_445 2.29(5) ?
Ca_m5 O24 . 8_555 2.29(5) ?
Ca_m5 O24 . 9_455 2.29(5) ?
Ca_m5 Pb_m1 . 7_445 3.74(5) ?
Ca_m5 Pb_m1 . 8_555 3.74(5) ?
Ca_m5 Pb_m1 . 9_455 3.74(5) ?
Ca_m5 Pb_m2 . 4_555 3.69(5) ?
Ca_m5 Pb_m2 . 5_555 3.69(5) ?
Ca_m5 Pb_m2 . 6_555 3.69(5) ?
O33 Pb_m1 . 17_545 2.28(5) ?
O31 Pb_m2 . 17_545 2.44(3) ?
O34 Pb_m1 . 3_555 2.44(7) ?
O32 Pb_m1 . 18_555 2.38(6) ?
O23 Ca_m3 . 3_665 2.45(5) ?
O23 Pb_m2 . . 2.40(5) ?
O22 Pb_m2 . 2_555 2.41(6) ?
O12 Pb_m2 . 3_665 2.44(2) ?
O21 Pb_m4_3 . 3_555 2.35(3) ?
O21 Pb_m2 . 16_555 2.38(6) ?
Ca_m3 Pb_m4_2 . 1_655 3.771(5) ?
Ca_m3 Pb_m4_3 . 3_655 3.06(4) ?
Ca_m3 Pb_m2 . 2_655 3.72(7) ?
Pb_m4_2 Pb_m4_3 . . 1.36(5) ?
Pb_m4_2 Pb_m4_3 . 2_555 1.36(5) ?
Pb_m4_2 Pb_m4_3 . 3_555 1.36(5) ?
Pb_m4_3 Pb_m4_3 . 2_555 1.75(2) ?
Pb_m4_3 Pb_m4_3 . 3_555 1.75(3) ?
Pb_m4_3 Pb_m2 . 18_445 3.50(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
V3 Pb_m3 Ca_m2 2_655 . 2_655 119.5(10) ?
V3 Pb_m3 O23 2_655 . 2_655 157.7(14) ?
V3 Pb_m3 Ca_m3 2_655 . . 0 ?
V3 Pb_m3 Pb_m4_3 2_655 . 3_655 86.3(10) ?
Ca_m2 Pb_m3 O23 2_655 . 2_655 39.4(10) ?
Ca_m2 Pb_m3 Ca_m3 2_655 . . 0 ?
Ca_m2 Pb_m3 Pb_m4_3 2_655 . 3_655 95.2(11) ?
O23 Pb_m3 Ca_m3 2_655 . . 0 ?
O23 Pb_m3 Pb_m4_3 2_655 . 3_655 88.6(9) ?
Ca_m3 Pb_m3 Pb_m4_3 . . 3_655 0 ?
V1 Pb_m4 Ca_m3 16_555 . 1_455 105.0(10) ?
V1 Pb_m4 Ca_m3 16_555 . 2_545 105.0(10) ?
V1 Pb_m4 Ca_m3 16_555 . 3_665 105.0(10) ?
V1 Pb_m4 Pb_m4_2 16_555 . . 180.0(5) ?
V1 Pb_m4 Pb_m4_3 16_555 . . 80(4) ?
V1 Pb_m4 Pb_m4_3 16_555 . 2_555 80(4) ?
V1 Pb_m4 Pb_m4_3 16_555 . 3_555 80(4) ?
Ca_m3 Pb_m4 Ca_m3 1_455 . 2_545 113.5(7) ?
Ca_m3 Pb_m4 Ca_m3 1_455 . 3_665 113.5(7) ?
Ca_m3 Pb_m4 Pb_m4_2 1_455 . . 75.0(10) ?
Ca_m3 Pb_m4 Pb_m4_3 1_455 . . 103.3(16) ?
Ca_m3 Pb_m4 Pb_m4_3 1_455 . 2_555 139.5(18) ?
Ca_m3 Pb_m4 Pb_m4_3 1_455 . 3_555 31(3) ?
Ca_m3 Pb_m4 Ca_m3 2_545 . 3_665 113.5(7) ?
Ca_m3 Pb_m4 Pb_m4_2 2_545 . . 75.0(10) ?
Ca_m3 Pb_m4 Pb_m4_3 2_545 . . 31(3) ?
Ca_m3 Pb_m4 Pb_m4_3 2_545 . 2_555 103.3(19) ?
Ca_m3 Pb_m4 Pb_m4_3 2_545 . 3_555 139.5(15) ?
Ca_m3 Pb_m4 Pb_m4_2 3_665 . . 75.0(10) ?
Ca_m3 Pb_m4 Pb_m4_3 3_665 . . 139.5(16) ?
Ca_m3 Pb_m4 Pb_m4_3 3_665 . 2_555 31(3) ?
Ca_m3 Pb_m4 Pb_m4_3 3_665 . 3_555 103.3(15) ?
Pb_m4_2 Pb_m4 Pb_m4_3 . . . 100(4) ?
Pb_m4_2 Pb_m4 Pb_m4_3 . . 2_555 100(4) ?
Pb_m4_2 Pb_m4 Pb_m4_3 . . 3_555 100(4) ?
Pb_m4_3 Pb_m4 Pb_m4_3 . . 2_555 117(3) ?
Pb_m4_3 Pb_m4 Pb_m4_3 . . 3_555 117(3) ?
Pb_m4_3 Pb_m4 Pb_m4_3 2_555 . 3_555 117(3) ?
Pb_m4 V1 O11 10_554 . . 180.0(5) ?
Pb_m4 V1 O12 10_554 . . 74(2) ?
Pb_m4 V1 O12 10_554 . 2_655 74(2) ?
Pb_m4 V1 O12 10_554 . 3_665 74(2) ?
Pb_m4 V1 Ca_m3 10_554 . . 131.2(9) ?
Pb_m4 V1 Ca_m3 10_554 . 2_655 131.2(9) ?
Pb_m4 V1 Ca_m3 10_554 . 3_665 131.2(9) ?
Pb_m4 V1 Pb_m4_3 10_554 . 10_554 18.8(5) ?
Pb_m4 V1 Pb_m4_3 10_554 . 11_554 18.8(6) ?
Pb_m4 V1 Pb_m4_3 10_554 . 12_554 18.8(7) ?
O11 V1 O12 . . . 106(2) ?
O11 V1 O12 . . 2_655 106(2) ?
O11 V1 O12 . . 3_665 106(2) ?
O11 V1 Ca_m3 . . . 48.8(9) ?
O11 V1 Ca_m3 . . 2_655 48.8(9) ?
O11 V1 Ca_m3 . . 3_665 48.8(9) ?
O11 V1 Pb_m4_3 . . 10_554 161.2(5) ?
O11 V1 Pb_m4_3 . . 11_554 161.2(6) ?
O11 V1 Pb_m4_3 . . 12_554 161.2(7) ?
O12 V1 O12 . . 2_655 112.5(18) ?
O12 V1 O12 . . 3_665 112.5(17) ?
O12 V1 Ca_m3 . . . 144(2) ?
O12 V1 Ca_m3 . . 2_655 64.0(18) ?
O12 V1 Ca_m3 . . 3_665 100.3(14) ?
O12 V1 Pb_m4_3 . . 10_554 69(2) ?
O12 V1 Pb_m4_3 . . 11_554 92(3) ?
O12 V1 Pb_m4_3 . . 12_554 62(2) ?
O12 V1 O12 2_655 . 3_665 112.5(18) ?
O12 V1 Ca_m3 2_655 . . 100.3(14) ?
O12 V1 Ca_m3 2_655 . 2_655 144(2) ?
O12 V1 Ca_m3 2_655 . 3_665 64.0(18) ?
O12 V1 Pb_m4_3 2_655 . 10_554 92(3) ?
O12 V1 Pb_m4_3 2_655 . 11_554 62(2) ?
O12 V1 Pb_m4_3 2_655 . 12_554 69(2) ?
O12 V1 Ca_m3 3_665 . . 64.0(18) ?
O12 V1 Ca_m3 3_665 . 2_655 100.3(14) ?
O12 V1 Ca_m3 3_665 . 3_665 144(2) ?
O12 V1 Pb_m4_3 3_665 . 10_554 62(2) ?
O12 V1 Pb_m4_3 3_665 . 11_554 69(2) ?
O12 V1 Pb_m4_3 3_665 . 12_554 92(3) ?
Ca_m3 V1 Ca_m3 . . 2_655 81.3(11) ?
Ca_m3 V1 Ca_m3 . . 3_665 81.3(11) ?
Ca_m3 V1 Pb_m4_3 . . 10_554 125.5(9) ?
Ca_m3 V1 Pb_m4_3 . . 11_554 116.1(9) ?
Ca_m3 V1 Pb_m4_3 . . 12_554 148.4(12) ?
Ca_m3 V1 Ca_m3 2_655 . 3_665 81.3(11) ?
Ca_m3 V1 Pb_m4_3 2_655 . 10_554 116.1(8) ?
Ca_m3 V1 Pb_m4_3 2_655 . 11_554 148.4(11) ?
Ca_m3 V1 Pb_m4_3 2_655 . 12_554 125.5(9) ?
Ca_m3 V1 Pb_m4_3 3_665 . 10_554 148.4(12) ?
Ca_m3 V1 Pb_m4_3 3_665 . 11_554 125.5(9) ?
Ca_m3 V1 Pb_m4_3 3_665 . 12_554 116.1(8) ?
Pb_m4_3 V1 Pb_m4_3 10_554 . 11_554 32.4(7) ?
Pb_m4_3 V1 Pb_m4_3 10_554 . 12_554 32.4(8) ?
Pb_m4_3 V1 Pb_m4_3 11_554 . 12_554 32.4(10) ?
Ca_m1 V2 Ca_m1 . . 2_665 86.0(8) ?
Ca_m1 V2 O24 . . . 43.6(9) ?
Ca_m1 V2 O23 . . . 123(2) ?
Ca_m1 V2 O22 . . . 64.9(9) ?
Ca_m1 V2 O21 . . . 127.7(16) ?
Ca_m1 V2 Ca_m3 . . 3_665 159.7(6) ?
Ca_m1 V2 Pb_m1 . . 2_665 86.0(8) ?
Ca_m1 V2 Pb_m4_3 . . 3_555 118.7(8) ?
Ca_m1 V2 O24 2_665 . . 53.1(10) ?
Ca_m1 V2 O23 2_665 . . 51.7(7) ?
Ca_m1 V2 O22 2_665 . . 135(3) ?
Ca_m1 V2 O21 2_665 . . 113.2(11) ?
Ca_m1 V2 Ca_m3 2_665 . 3_665 73.9(6) ?
Ca_m1 V2 Pb_m1 2_665 . 2_665 0.0(5) ?
Ca_m1 V2 Pb_m4_3 2_665 . 3_555 153.4(12) ?
O24 V2 O23 . . . 104.2(17) ?
O24 V2 O22 . . . 108.5(15) ?
O24 V2 O21 . . . 110(3) ?
O24 V2 Ca_m3 . . 3_665 117.8(6) ?
O24 V2 Pb_m1 . . 2_665 53.1(10) ?
O24 V2 Pb_m4_3 . . 3_555 139(2) ?
O23 V2 O22 . . . 116(3) ?
O23 V2 O21 . . . 105.6(19) ?
O23 V2 Ca_m3 . . 3_665 45.2(18) ?
O23 V2 Pb_m1 . . 2_665 51.7(7) ?
O23 V2 Pb_m4_3 . . 3_555 112.9(12) ?
O22 V2 O21 . . . 112(2) ?
O22 V2 Ca_m3 . . 3_665 132.8(5) ?
O22 V2 Pb_m1 . . 2_665 135(3) ?
O22 V2 Pb_m4_3 . . 3_555 69.8(18) ?
O21 V2 Ca_m3 . . 3_665 60.4(11) ?
O21 V2 Pb_m1 . . 2_665 113.2(11) ?
O21 V2 Pb_m4_3 . . 3_555 44.9(10) ?
Ca_m3 V2 Pb_m1 3_665 . 2_665 73.9(6) ?
Ca_m3 V2 Pb_m4_3 3_665 . 3_555 80.5(11) ?
Pb_m1 V2 Pb_m4_3 2_665 . 3_555 153.4(12) ?
Pb_m3 V3 Ca_m2 3_665 . 17_545 97.8(5) ?
Pb_m3 V3 Ca_m2 3_665 . 18_545 171.1(15) ?
Pb_m3 V3 O33 3_665 . . 118.1(8) ?
Pb_m3 V3 O31 3_665 . . 135.5(12) ?
Pb_m3 V3 O34 3_665 . . 57.6(11) ?
Pb_m3 V3 O32 3_665 . . 52.0(18) ?
Pb_m3 V3 Ca_m3 3_665 . . 85.6(10) ?
Pb_m3 V3 Ca_m3 3_665 . 3_665 0.0(5) ?
Pb_m3 V3 Pb_m2 3_665 . 17_545 97.8(5) ?
Ca_m2 V3 Ca_m2 17_545 . 18_545 89.9(8) ?
Ca_m2 V3 O33 17_545 . . 128(3) ?
Ca_m2 V3 O31 17_545 . . 47.6(8) ?
Ca_m2 V3 O34 17_545 . . 122.5(14) ?
Ca_m2 V3 O32 17_545 . . 59.8(8) ?
Ca_m2 V3 Ca_m3 17_545 . . 170.5(12) ?
Ca_m2 V3 Ca_m3 17_545 . 3_665 97.8(5) ?
Ca_m2 V3 Pb_m2 17_545 . 17_545 0.0(5) ?
Ca_m2 V3 O33 18_545 . . 59.1(8) ?
Ca_m2 V3 O31 18_545 . . 48.9(8) ?
Ca_m2 V3 O34 18_545 . . 114.3(12) ?
Ca_m2 V3 O32 18_545 . . 137(3) ?
Ca_m2 V3 Ca_m3 18_545 . . 86.1(6) ?
Ca_m2 V3 Ca_m3 18_545 . 3_665 171.1(15) ?
Ca_m2 V3 Pb_m2 18_545 . 17_545 89.9(8) ?
O33 V3 O31 . . . 106.3(19) ?
O33 V3 O34 . . . 108(2) ?
O33 V3 O32 . . . 114(2) ?
O33 V3 Ca_m3 . . . 56.1(18) ?
O33 V3 Ca_m3 . . 3_665 118.1(8) ?
O33 V3 Pb_m2 . . 17_545 128(3) ?
O31 V3 O34 . . . 113(2) ?
O31 V3 O32 . . . 107.2(15) ?
O31 V3 Ca_m3 . . . 124.7(11) ?
O31 V3 Ca_m3 . . 3_665 135.5(12) ?
O31 V3 Pb_m2 . . 17_545 47.6(8) ?
O34 V3 O32 . . . 108(2) ?
O34 V3 Ca_m3 . . . 52.2(10) ?
O34 V3 Ca_m3 . . 3_665 57.6(11) ?
O34 V3 Pb_m2 . . 17_545 122.5(14) ?
O32 V3 Ca_m3 . . . 128.1(9) ?
O32 V3 Ca_m3 . . 3_665 52.0(18) ?
O32 V3 Pb_m2 . . 17_545 59.8(8) ?
Ca_m3 V3 Ca_m3 . . 3_665 85.6(10) ?
Ca_m3 V3 Pb_m2 . . 17_545 170.5(12) ?
Ca_m3 V3 Pb_m2 3_665 . 17_545 97.8(5) ?
V2 Ca_m1 V2 . . 3_565 119.9(15) ?
V2 Ca_m1 Ca_m2 . . 2_555 65.0(6) ?
V2 Ca_m1 Ca_m2 . . 3_565 168.5(9) ?
V2 Ca_m1 Ca_m5 . . 13_554 59.7(7) ?
V2 Ca_m1 O33 . . 11_554 72.2(12) ?
V2 Ca_m1 O34 . . 2_555 74.6(12) ?
V2 Ca_m1 O32 . . 12_454 146.0(17) ?
V2 Ca_m1 Ca_m3 . . 1_455 60.2(6) ?
V2 Ca_m1 Ca_m3 . . 2_555 115.8(15) ?
V2 Ca_m1 Ca_m3 . . 11_554 112.2(11) ?
V2 Ca_m1 Pb_m1 . . . 0 ?
V2 Ca_m1 Pb_m2 . . 2_555 65.0(6) ?
V2 Ca_m1 Ca_m2 3_565 . 2_555 166.1(8) ?
V2 Ca_m1 Ca_m2 3_565 . 3_565 62.7(7) ?
V2 Ca_m1 Ca_m5 3_565 . 13_554 61.1(8) ?
V2 Ca_m1 O33 3_565 . 11_554 143.8(12) ?
V2 Ca_m1 O34 3_565 . 2_555 73.7(12) ?
V2 Ca_m1 O32 3_565 . 12_454 82.6(10) ?
V2 Ca_m1 Ca_m3 3_565 . 1_455 113.3(14) ?
V2 Ca_m1 Ca_m3 3_565 . 2_555 54.0(6) ?
V2 Ca_m1 Ca_m3 3_565 . 11_554 115.8(11) ?
V2 Ca_m1 Pb_m1 3_565 . . 0 ?
V2 Ca_m1 Pb_m2 3_565 . 2_555 166.1(8) ?
Ca_m2 Ca_m1 Ca_m2 2_555 . 3_565 109.9(8) ?
Ca_m2 Ca_m1 Ca_m5 2_555 . 13_554 124.6(7) ?
Ca_m2 Ca_m1 O33 2_555 . 11_554 48.8(7) ?
Ca_m2 Ca_m1 O34 2_555 . 2_555 96.5(9) ?
Ca_m2 Ca_m1 O32 2_555 . 12_454 99.6(15) ?
Ca_m2 Ca_m1 Ca_m3 2_555 . 1_455 56.3(9) ?
Ca_m2 Ca_m1 Ca_m3 2_555 . 2_555 112.1(5) ?
Ca_m2 Ca_m1 Ca_m3 2_555 . 11_554 70.3(10) ?
Ca_m2 Ca_m1 Pb_m1 2_555 . . 0 ?
Ca_m2 Ca_m1 Pb_m2 2_555 . 2_555 0.0(5) ?
Ca_m2 Ca_m1 Ca_m5 3_565 . 13_554 123.7(7) ?
Ca_m2 Ca_m1 O33 3_565 . 11_554 112.9(18) ?
Ca_m2 Ca_m1 O34 3_565 . 2_555 96.4(9) ?
Ca_m2 Ca_m1 O32 3_565 . 12_454 42.8(9) ?
Ca_m2 Ca_m1 Ca_m3 3_565 . 1_455 108.3(4) ?
Ca_m2 Ca_m1 Ca_m3 3_565 . 2_555 55.3(9) ?
Ca_m2 Ca_m1 Ca_m3 3_565 . 11_554 73.8(10) ?
Ca_m2 Ca_m1 Pb_m1 3_565 . . 0 ?
Ca_m2 Ca_m1 Pb_m2 3_565 . 2_555 109.9(8) ?
Ca_m5 Ca_m1 O33 13_554 . 11_554 112.9(8) ?
Ca_m5 Ca_m1 O34 13_554 . 2_555 66.5(12) ?
Ca_m5 Ca_m1 O32 13_554 . 12_454 128.4(5) ?
Ca_m5 Ca_m1 Ca_m3 13_554 . 1_455 92.0(12) ?
Ca_m5 Ca_m1 Ca_m3 13_554 . 2_555 89.4(12) ?
Ca_m5 Ca_m1 Ca_m3 13_554 . 11_554 134.7(7) ?
Ca_m5 Ca_m1 Pb_m1 13_554 . . 0 ?
Ca_m5 Ca_m1 Pb_m2 13_554 . 2_555 124.6(7) ?
O33 Ca_m1 O34 11_554 . 2_555 139.9(10) ?
O33 Ca_m1 O32 11_554 . 12_454 75.1(19) ?
O33 Ca_m1 Ca_m3 11_554 . 1_455 102.3(7) ?
O33 Ca_m1 Ca_m3 11_554 . 2_555 156.2(9) ?
O33 Ca_m1 Ca_m3 11_554 . 11_554 40.0(12) ?
O33 Ca_m1 Pb_m1 11_554 . . 0 ?
O33 Ca_m1 Pb_m2 11_554 . 2_555 48.8(7) ?
O34 Ca_m1 O32 2_555 . 12_454 139.1(8) ?
O34 Ca_m1 Ca_m3 2_555 . 1_455 40.2(7) ?
O34 Ca_m1 Ca_m3 2_555 . 2_555 41.3(7) ?
O34 Ca_m1 Ca_m3 2_555 . 11_554 158.7(6) ?
O34 Ca_m1 Pb_m1 2_555 . . 0 ?
O34 Ca_m1 Pb_m2 2_555 . 2_555 96.5(9) ?
O32 Ca_m1 Ca_m3 12_454 . 1_455 137.8(7) ?
O32 Ca_m1 Ca_m3 12_454 . 2_555 97.9(8) ?
O32 Ca_m1 Ca_m3 12_454 . 11_554 35.6(10) ?
O32 Ca_m1 Pb_m1 12_454 . . 0 ?
O32 Ca_m1 Pb_m2 12_454 . 2_555 99.6(15) ?
Ca_m3 Ca_m1 Ca_m3 1_455 . 2_555 67.4(7) ?
Ca_m3 Ca_m1 Ca_m3 1_455 . 11_554 124.1(8) ?
Ca_m3 Ca_m1 Pb_m1 1_455 . . 0 ?
Ca_m3 Ca_m1 Pb_m2 1_455 . 2_555 56.3(9) ?
Ca_m3 Ca_m1 Ca_m3 2_555 . 11_554 127.2(8) ?
Ca_m3 Ca_m1 Pb_m1 2_555 . . 0 ?
Ca_m3 Ca_m1 Pb_m2 2_555 . 2_555 112.1(5) ?
Ca_m3 Ca_m1 Pb_m1 11_554 . . 0 ?
Ca_m3 Ca_m1 Pb_m2 11_554 . 2_555 70.3(10) ?
Pb_m1 Ca_m1 Pb_m2 . . 2_555 0 ?
Pb_m3 Ca_m2 V3 3_665 . 11_554 112.7(11) ?
Pb_m3 Ca_m2 V3 3_665 . 12_444 122.5(12) ?
Pb_m3 Ca_m2 Ca_m1 3_665 . 2_665 61.1(8) ?
Pb_m3 Ca_m2 Ca_m1 3_665 . 3_555 66.9(9) ?
Pb_m3 Ca_m2 Ca_m5 3_665 . 4_554 150.3(10) ?
Pb_m3 Ca_m2 O31 3_665 . 11_554 120.4(16) ?
Pb_m3 Ca_m2 O23 3_665 . . 40.4(10) ?
Pb_m3 Ca_m2 O22 3_665 . 3_555 44.8(10) ?
Pb_m3 Ca_m2 O12 3_665 . 2_655 55.8(14) ?
Pb_m3 Ca_m2 O21 3_665 . 10_554 139.0(7) ?
Pb_m3 Ca_m2 Ca_m3 3_665 . 3_665 0.0(5) ?
Pb_m3 Ca_m2 Pb_m1 3_665 . 3_555 66.9(9) ?
Pb_m3 Ca_m2 Pb_m4_3 3_665 . 12_554 101.4(9) ?
Pb_m3 Ca_m2 Pb_m2 3_665 . . 0 ?
V3 Ca_m2 V3 11_554 . 12_444 119.9(14) ?
V3 Ca_m2 Ca_m1 11_554 . 2_665 59.9(7) ?
V3 Ca_m2 Ca_m1 11_554 . 3_555 166.4(5) ?
V3 Ca_m2 Ca_m5 11_554 . 4_554 60.4(7) ?
V3 Ca_m2 O31 11_554 . 11_554 31.2(3) ?
V3 Ca_m2 O23 11_554 . . 72.6(11) ?
V3 Ca_m2 O22 11_554 . 3_555 134.2(13) ?
V3 Ca_m2 O12 11_554 . 2_655 126.0(4) ?
V3 Ca_m2 O21 11_554 . 10_554 83.0(14) ?
V3 Ca_m2 Ca_m3 11_554 . 3_665 112.7(11) ?
V3 Ca_m2 Pb_m1 11_554 . 3_555 166.4(5) ?
V3 Ca_m2 Pb_m4_3 11_554 . 12_554 79.5(9) ?
V3 Ca_m2 Pb_m2 11_554 . . 0 ?
V3 Ca_m2 Ca_m1 12_444 . 2_665 173.0(13) ?
V3 Ca_m2 Ca_m1 12_444 . 3_555 67.3(6) ?
V3 Ca_m2 Ca_m5 12_444 . 4_554 60.1(7) ?
V3 Ca_m2 O31 12_444 . 11_554 96.0(10) ?
V3 Ca_m2 O23 12_444 . . 150.0(16) ?
V3 Ca_m2 O22 12_444 . 3_555 80.9(10) ?
V3 Ca_m2 O12 12_444 . 2_655 104.5(5) ?
V3 Ca_m2 O21 12_444 . 10_554 71.2(11) ?
V3 Ca_m2 Ca_m3 12_444 . 3_665 122.5(12) ?
V3 Ca_m2 Pb_m1 12_444 . 3_555 67.3(6) ?
V3 Ca_m2 Pb_m4_3 12_444 . 12_554 109.1(13) ?
V3 Ca_m2 Pb_m2 12_444 . . 0 ?
Ca_m1 Ca_m2 Ca_m1 2_665 . 3_555 111.4(8) ?
Ca_m1 Ca_m2 Ca_m5 2_665 . 4_554 120.3(7) ?
Ca_m1 Ca_m2 O31 2_665 . 11_554 86.2(5) ?
Ca_m1 Ca_m2 O23 2_665 . . 36.8(8) ?
Ca_m1 Ca_m2 O22 2_665 . 3_555 104.2(16) ?
Ca_m1 Ca_m2 O12 2_665 . 2_655 72.2(6) ?
Ca_m1 Ca_m2 O21 2_665 . 10_554 102.1(8) ?
Ca_m1 Ca_m2 Ca_m3 2_665 . 3_665 61.1(8) ?
Ca_m1 Ca_m2 Pb_m1 2_665 . 3_555 111.4(8) ?
Ca_m1 Ca_m2 Pb_m4_3 2_665 . 12_554 63.9(8) ?
Ca_m1 Ca_m2 Pb_m2 2_665 . . 0 ?
Ca_m1 Ca_m2 Ca_m5 3_555 . 4_554 127.1(7) ?
Ca_m1 Ca_m2 O31 3_555 . 11_554 161.4(2) ?
Ca_m1 Ca_m2 O23 3_555 . . 107.1(16) ?
Ca_m1 Ca_m2 O22 3_555 . 3_555 55.8(9) ?
Ca_m1 Ca_m2 O12 3_555 . 2_655 41.6(4) ?
Ca_m1 Ca_m2 O21 3_555 . 10_554 89.2(9) ?
Ca_m1 Ca_m2 Ca_m3 3_555 . 3_665 66.9(9) ?
Ca_m1 Ca_m2 Pb_m1 3_555 . 3_555 0.0(5) ?
Ca_m1 Ca_m2 Pb_m4_3 3_555 . 12_554 87.2(7) ?
Ca_m1 Ca_m2 Pb_m2 3_555 . . 0 ?
Ca_m5 Ca_m2 O31 4_554 . 11_554 38.1(10) ?
Ca_m5 Ca_m2 O23 4_554 . . 120.4(6) ?
Ca_m5 Ca_m2 O22 4_554 . 3_555 116.6(7) ?
Ca_m5 Ca_m2 O12 4_554 . 2_655 153.3(19) ?
Ca_m5 Ca_m2 O21 4_554 . 10_554 70.7(13) ?
Ca_m5 Ca_m2 Ca_m3 4_554 . 3_665 150.3(10) ?
Ca_m5 Ca_m2 Pb_m1 4_554 . 3_555 127.1(7) ?
Ca_m5 Ca_m2 Pb_m4_3 4_554 . 12_554 105.1(15) ?
Ca_m5 Ca_m2 Pb_m2 4_554 . . 0 ?
O31 Ca_m2 O23 11_554 . . 83.1(12) ?
O31 Ca_m2 O22 11_554 . 3_555 115.5(13) ?
O31 Ca_m2 O12 11_554 . 2_655 157.0(4) ?
O31 Ca_m2 O21 11_554 . 10_554 93(2) ?
O31 Ca_m2 Ca_m3 11_554 . 3_665 120.4(16) ?
O31 Ca_m2 Pb_m1 11_554 . 3_555 161.4(2) ?
O31 Ca_m2 Pb_m4_3 11_554 . 12_554 106.7(15) ?
O31 Ca_m2 Pb_m2 11_554 . . 0 ?
O23 Ca_m2 O22 . . 3_555 72.7(17) ?
O23 Ca_m2 O12 . . 2_655 84.2(15) ?
O23 Ca_m2 O21 . . 10_554 138.8(9) ?
O23 Ca_m2 Ca_m3 . . 3_665 40.4(10) ?
O23 Ca_m2 Pb_m1 . . 3_555 107.1(16) ?
O23 Ca_m2 Pb_m4_3 . . 12_554 99.8(8) ?
O23 Ca_m2 Pb_m2 . . . 0 ?
O22 Ca_m2 O12 3_555 . 2_655 78.6(15) ?
O22 Ca_m2 O21 3_555 . 10_554 142.1(8) ?
O22 Ca_m2 Ca_m3 3_555 . 3_665 44.8(10) ?
O22 Ca_m2 Pb_m1 3_555 . 3_555 55.8(9) ?
O22 Ca_m2 Pb_m4_3 3_555 . 12_554 135.5(11) ?
O22 Ca_m2 Pb_m2 3_555 . . 0 ?
O12 Ca_m2 O21 2_655 . 10_554 84.0(14) ?
O12 Ca_m2 Ca_m3 2_655 . 3_665 55.8(14) ?
O12 Ca_m2 Pb_m1 2_655 . 3_555 41.6(4) ?
O12 Ca_m2 Pb_m4_3 2_655 . 12_554 56.9(12) ?
O12 Ca_m2 Pb_m2 2_655 . . 0 ?
O21 Ca_m2 Ca_m3 10_554 . 3_665 139.0(7) ?
O21 Ca_m2 Pb_m1 10_554 . 3_555 89.2(9) ?
O21 Ca_m2 Pb_m4_3 10_554 . 12_554 42.1(9) ?
O21 Ca_m2 Pb_m2 10_554 . . 0 ?
Ca_m3 Ca_m2 Pb_m1 3_665 . 3_555 66.9(9) ?
Ca_m3 Ca_m2 Pb_m4_3 3_665 . 12_554 101.4(9) ?
Ca_m3 Ca_m2 Pb_m2 3_665 . . 0 ?
Pb_m1 Ca_m2 Pb_m4_3 3_555 . 12_554 87.2(7) ?
Pb_m1 Ca_m2 Pb_m2 3_555 . . 0 ?
Pb_m4_3 Ca_m2 Pb_m2 12_554 . . 0 ?
Ca_m1 Ca_m5 Ca_m1 7_445 . 8_555 75.0(10) ?
Ca_m1 Ca_m5 Ca_m1 7_445 . 9_455 75.0(10) ?
Ca_m1 Ca_m5 Ca_m2 7_445 . 4_555 104.9(6) ?
Ca_m1 Ca_m5 Ca_m2 7_445 . 5_555 102.6(6) ?
Ca_m1 Ca_m5 Ca_m2 7_445 . 6_555 177.6(9) ?
Ca_m1 Ca_m5 O31 7_445 . 7_455 136.8(5) ?
Ca_m1 Ca_m5 O31 7_445 . 8_445 91.9(10) ?
Ca_m1 Ca_m5 O31 7_445 . 9_555 141.8(4) ?
Ca_m1 Ca_m5 O24 7_445 . 7_445 40.4(7) ?
Ca_m1 Ca_m5 O24 7_445 . 8_555 91.2(18) ?
Ca_m1 Ca_m5 O24 7_445 . 9_455 43.5(7) ?
Ca_m1 Ca_m5 Pb_m1 7_445 . 7_445 0.0(5) ?
Ca_m1 Ca_m5 Pb_m1 7_445 . 8_555 75.0(10) ?
Ca_m1 Ca_m5 Pb_m1 7_445 . 9_455 75.0(10) ?
Ca_m1 Ca_m5 Pb_m2 7_445 . 4_555 104.9(6) ?
Ca_m1 Ca_m5 Pb_m2 7_445 . 5_555 102.6(6) ?
Ca_m1 Ca_m5 Pb_m2 7_445 . 6_555 177.6(9) ?
Ca_m1 Ca_m5 Ca_m1 8_555 . 9_455 75.0(10) ?
Ca_m1 Ca_m5 Ca_m2 8_555 . 4_555 102.6(6) ?
Ca_m1 Ca_m5 Ca_m2 8_555 . 5_555 177.6(9) ?
Ca_m1 Ca_m5 Ca_m2 8_555 . 6_555 104.9(6) ?
Ca_m1 Ca_m5 O31 8_555 . 7_455 141.8(4) ?
Ca_m1 Ca_m5 O31 8_555 . 8_445 136.8(5) ?
Ca_m1 Ca_m5 O31 8_555 . 9_555 91.9(11) ?
Ca_m1 Ca_m5 O24 8_555 . 7_445 43.5(7) ?
Ca_m1 Ca_m5 O24 8_555 . 8_555 40.4(7) ?
Ca_m1 Ca_m5 O24 8_555 . 9_455 91.2(18) ?
Ca_m1 Ca_m5 Pb_m1 8_555 . 7_445 75.0(10) ?
Ca_m1 Ca_m5 Pb_m1 8_555 . 8_555 0.0(5) ?
Ca_m1 Ca_m5 Pb_m1 8_555 . 9_455 75.0(10) ?
Ca_m1 Ca_m5 Pb_m2 8_555 . 4_555 102.6(6) ?
Ca_m1 Ca_m5 Pb_m2 8_555 . 5_555 177.6(9) ?
Ca_m1 Ca_m5 Pb_m2 8_555 . 6_555 104.9(6) ?
Ca_m1 Ca_m5 Ca_m2 9_455 . 4_555 177.6(9) ?
Ca_m1 Ca_m5 Ca_m2 9_455 . 5_555 104.9(6) ?
Ca_m1 Ca_m5 Ca_m2 9_455 . 6_555 102.6(6) ?
Ca_m1 Ca_m5 O31 9_455 . 7_455 91.9(11) ?
Ca_m1 Ca_m5 O31 9_455 . 8_445 141.8(5) ?
Ca_m1 Ca_m5 O31 9_455 . 9_555 136.8(5) ?
Ca_m1 Ca_m5 O24 9_455 . 7_445 91.2(18) ?
Ca_m1 Ca_m5 O24 9_455 . 8_555 43.5(8) ?
Ca_m1 Ca_m5 O24 9_455 . 9_455 40.4(7) ?
Ca_m1 Ca_m5 Pb_m1 9_455 . 7_445 75.0(10) ?
Ca_m1 Ca_m5 Pb_m1 9_455 . 8_555 75.0(10) ?
Ca_m1 Ca_m5 Pb_m1 9_455 . 9_455 0.0(5) ?
Ca_m1 Ca_m5 Pb_m2 9_455 . 4_555 177.6(9) ?
Ca_m1 Ca_m5 Pb_m2 9_455 . 5_555 104.9(6) ?
Ca_m1 Ca_m5 Pb_m2 9_455 . 6_555 102.6(6) ?
Ca_m2 Ca_m5 Ca_m2 4_555 . 5_555 77.5(10) ?
Ca_m2 Ca_m5 Ca_m2 4_555 . 6_555 77.5(10) ?
Ca_m2 Ca_m5 O31 4_555 . 7_455 89.8(17) ?
Ca_m2 Ca_m5 O31 4_555 . 8_445 40.5(7) ?
Ca_m2 Ca_m5 O31 4_555 . 9_555 42.3(7) ?
Ca_m2 Ca_m5 O24 4_555 . 7_445 87.2(11) ?
Ca_m2 Ca_m5 O24 4_555 . 8_555 134.3(6) ?
Ca_m2 Ca_m5 O24 4_555 . 9_455 140.8(5) ?
Ca_m2 Ca_m5 Pb_m1 4_555 . 7_445 104.9(6) ?
Ca_m2 Ca_m5 Pb_m1 4_555 . 8_555 102.6(6) ?
Ca_m2 Ca_m5 Pb_m1 4_555 . 9_455 177.6(9) ?
Ca_m2 Ca_m5 Pb_m2 4_555 . 4_555 0.0(5) ?
Ca_m2 Ca_m5 Pb_m2 4_555 . 5_555 77.5(10) ?
Ca_m2 Ca_m5 Pb_m2 4_555 . 6_555 77.5(10) ?
Ca_m2 Ca_m5 Ca_m2 5_555 . 6_555 77.5(10) ?
Ca_m2 Ca_m5 O31 5_555 . 7_455 40.5(6) ?
Ca_m2 Ca_m5 O31 5_555 . 8_445 42.3(7) ?
Ca_m2 Ca_m5 O31 5_555 . 9_555 89.8(17) ?
Ca_m2 Ca_m5 O24 5_555 . 7_445 134.3(5) ?
Ca_m2 Ca_m5 O24 5_555 . 8_555 140.8(5) ?
Ca_m2 Ca_m5 O24 5_555 . 9_455 87.2(12) ?
Ca_m2 Ca_m5 Pb_m1 5_555 . 7_445 102.6(6) ?
Ca_m2 Ca_m5 Pb_m1 5_555 . 8_555 177.6(9) ?
Ca_m2 Ca_m5 Pb_m1 5_555 . 9_455 104.9(6) ?
Ca_m2 Ca_m5 Pb_m2 5_555 . 4_555 77.5(10) ?
Ca_m2 Ca_m5 Pb_m2 5_555 . 5_555 0.0(5) ?
Ca_m2 Ca_m5 Pb_m2 5_555 . 6_555 77.5(10) ?
Ca_m2 Ca_m5 O31 6_555 . 7_455 42.3(7) ?
Ca_m2 Ca_m5 O31 6_555 . 8_445 89.8(17) ?
Ca_m2 Ca_m5 O31 6_555 . 9_555 40.5(6) ?
Ca_m2 Ca_m5 O24 6_555 . 7_445 140.8(5) ?
Ca_m2 Ca_m5 O24 6_555 . 8_555 87.2(11) ?
Ca_m2 Ca_m5 O24 6_555 . 9_455 134.3(5) ?
Ca_m2 Ca_m5 Pb_m1 6_555 . 7_445 177.6(9) ?
Ca_m2 Ca_m5 Pb_m1 6_555 . 8_555 104.9(6) ?
Ca_m2 Ca_m5 Pb_m1 6_555 . 9_455 102.6(6) ?
Ca_m2 Ca_m5 Pb_m2 6_555 . 4_555 77.5(10) ?
Ca_m2 Ca_m5 Pb_m2 6_555 . 5_555 77.5(10) ?
Ca_m2 Ca_m5 Pb_m2 6_555 . 6_555 0.0(5) ?
O31 Ca_m5 O31 7_455 . 8_445 73.2(16) ?
O31 Ca_m5 O31 7_455 . 9_555 73.2(16) ?
O31 Ca_m5 O24 7_455 . 7_445 174.6(13) ?
O31 Ca_m5 O24 7_455 . 8_555 107.2(10) ?
O31 Ca_m5 O24 7_455 . 9_455 101.7(11) ?
O31 Ca_m5 Pb_m1 7_455 . 7_445 136.8(5) ?
O31 Ca_m5 Pb_m1 7_455 . 8_555 141.8(4) ?
O31 Ca_m5 Pb_m1 7_455 . 9_455 91.9(11) ?
O31 Ca_m5 Pb_m2 7_455 . 4_555 89.8(17) ?
O31 Ca_m5 Pb_m2 7_455 . 5_555 40.5(6) ?
O31 Ca_m5 Pb_m2 7_455 . 6_555 42.3(7) ?
O31 Ca_m5 O31 8_445 . 9_555 73.2(16) ?
O31 Ca_m5 O24 8_445 . 7_445 101.7(10) ?
O31 Ca_m5 O24 8_445 . 8_555 174.6(13) ?
O31 Ca_m5 O24 8_445 . 9_455 107.2(10) ?
O31 Ca_m5 Pb_m1 8_445 . 7_445 91.9(10) ?
O31 Ca_m5 Pb_m1 8_445 . 8_555 136.8(5) ?
O31 Ca_m5 Pb_m1 8_445 . 9_455 141.8(5) ?
O31 Ca_m5 Pb_m2 8_445 . 4_555 40.5(7) ?
O31 Ca_m5 Pb_m2 8_445 . 5_555 42.3(7) ?
O31 Ca_m5 Pb_m2 8_445 . 6_555 89.8(17) ?
O31 Ca_m5 O24 9_555 . 7_445 107.2(10) ?
O31 Ca_m5 O24 9_555 . 8_555 101.7(11) ?
O31 Ca_m5 O24 9_555 . 9_455 174.6(13) ?
O31 Ca_m5 Pb_m1 9_555 . 7_445 141.8(4) ?
O31 Ca_m5 Pb_m1 9_555 . 8_555 91.9(11) ?
O31 Ca_m5 Pb_m1 9_555 . 9_455 136.8(5) ?
O31 Ca_m5 Pb_m2 9_555 . 4_555 42.3(7) ?
O31 Ca_m5 Pb_m2 9_555 . 5_555 89.8(17) ?
O31 Ca_m5 Pb_m2 9_555 . 6_555 40.5(6) ?
O24 Ca_m5 O24 7_445 . 8_555 78.0(17) ?
O24 Ca_m5 O24 7_445 . 9_455 78.0(17) ?
O24 Ca_m5 Pb_m1 7_445 . 7_445 40.4(7) ?
O24 Ca_m5 Pb_m1 7_445 . 8_555 43.5(7) ?
O24 Ca_m5 Pb_m1 7_445 . 9_455 91.2(18) ?
O24 Ca_m5 Pb_m2 7_445 . 4_555 87.2(11) ?
O24 Ca_m5 Pb_m2 7_445 . 5_555 134.3(5) ?
O24 Ca_m5 Pb_m2 7_445 . 6_555 140.8(5) ?
O24 Ca_m5 O24 8_555 . 9_455 78.0(17) ?
O24 Ca_m5 Pb_m1 8_555 . 7_445 91.2(18) ?
O24 Ca_m5 Pb_m1 8_555 . 8_555 40.4(7) ?
O24 Ca_m5 Pb_m1 8_555 . 9_455 43.5(8) ?
O24 Ca_m5 Pb_m2 8_555 . 4_555 134.3(6) ?
O24 Ca_m5 Pb_m2 8_555 . 5_555 140.8(5) ?
O24 Ca_m5 Pb_m2 8_555 . 6_555 87.2(11) ?
O24 Ca_m5 Pb_m1 9_455 . 7_445 43.5(7) ?
O24 Ca_m5 Pb_m1 9_455 . 8_555 91.2(18) ?
O24 Ca_m5 Pb_m1 9_455 . 9_455 40.4(7) ?
O24 Ca_m5 Pb_m2 9_455 . 4_555 140.8(5) ?
O24 Ca_m5 Pb_m2 9_455 . 5_555 87.2(12) ?
O24 Ca_m5 Pb_m2 9_455 . 6_555 134.3(5) ?
Pb_m1 Ca_m5 Pb_m1 7_445 . 8_555 75.0(10) ?
Pb_m1 Ca_m5 Pb_m1 7_445 . 9_455 75.0(10) ?
Pb_m1 Ca_m5 Pb_m2 7_445 . 4_555 104.9(6) ?
Pb_m1 Ca_m5 Pb_m2 7_445 . 5_555 102.6(6) ?
Pb_m1 Ca_m5 Pb_m2 7_445 . 6_555 177.6(9) ?
Pb_m1 Ca_m5 Pb_m1 8_555 . 9_455 75.0(10) ?
Pb_m1 Ca_m5 Pb_m2 8_555 . 4_555 102.6(6) ?
Pb_m1 Ca_m5 Pb_m2 8_555 . 5_555 177.6(9) ?
Pb_m1 Ca_m5 Pb_m2 8_555 . 6_555 104.9(6) ?
Pb_m1 Ca_m5 Pb_m2 9_455 . 4_555 177.6(9) ?
Pb_m1 Ca_m5 Pb_m2 9_455 . 5_555 104.9(6) ?
Pb_m1 Ca_m5 Pb_m2 9_455 . 6_555 102.6(6) ?
Pb_m2 Ca_m5 Pb_m2 4_555 . 5_555 77.5(10) ?
Pb_m2 Ca_m5 Pb_m2 4_555 . 6_555 77.5(10) ?
Pb_m2 Ca_m5 Pb_m2 5_555 . 6_555 77.5(10) ?
V3 O33 Ca_m1 . . 17_545 156(3) ?
V3 O33 Pb_m1 . . 17_545 156(3) ?
Ca_m1 O33 Pb_m1 17_545 . 17_545 0.0(5) ?
V3 O31 Ca_m2 . . 17_545 101.2(8) ?
V3 O31 Ca_m5 . . 13_544 120(3) ?
V3 O31 Pb_m2 . . 17_545 101.2(8) ?
Ca_m2 O31 Ca_m5 17_545 . 13_544 101.4(10) ?
Ca_m2 O31 Pb_m2 17_545 . 17_545 0.0(5) ?
Ca_m5 O31 Pb_m2 13_544 . 17_545 101.4(10) ?
V3 O34 Ca_m1 . . 3_555 148.7(7) ?
V3 O34 Pb_m1 . . 3_555 148.7(7) ?
Ca_m1 O34 Pb_m1 3_555 . 3_555 0.0(5) ?
V2 O24 Ca_m5 . . 13_554 127(3) ?
V3 O32 Ca_m1 . . 18_555 129(2) ?
V3 O32 Pb_m1 . . 18_555 129(2) ?
Ca_m1 O32 Pb_m1 18_555 . 18_555 0.0(5) ?
Pb_m3 O23 V2 3_665 . . 105(3) ?
Pb_m3 O23 Ca_m2 3_665 . . 100.2(11) ?
Pb_m3 O23 Ca_m3 3_665 . 3_665 0.0(5) ?
Pb_m3 O23 Pb_m2 3_665 . . 100.2(11) ?
V2 O23 Ca_m2 . . . 138.1(15) ?
V2 O23 Ca_m3 . . 3_665 105(3) ?
V2 O23 Pb_m2 . . . 138.1(15) ?
Ca_m2 O23 Ca_m3 . . 3_665 100.2(11) ?
Ca_m2 O23 Pb_m2 . . . 0.0(5) ?
Ca_m3 O23 Pb_m2 3_665 . . 100.2(11) ?
V2 O22 Ca_m2 . . 2_555 140(3) ?
V2 O22 Pb_m2 . . 2_555 140(3) ?
Ca_m2 O22 Pb_m2 2_555 . 2_555 0.0(5) ?
V1 O12 Ca_m2 . . 3_665 138.8(6) ?
V1 O12 Pb_m2 . . 3_665 138.8(6) ?
Ca_m2 O12 Pb_m2 3_665 . 3_665 0.0(5) ?
V2 O21 Ca_m2 . . 16_555 141.7(12) ?
V2 O21 Pb_m4_3 . . 3_555 103.7(18) ?
V2 O21 Pb_m2 . . 16_555 141.7(12) ?
Ca_m2 O21 Pb_m4_3 16_555 . 3_555 95.1(19) ?
Ca_m2 O21 Pb_m2 16_555 . 16_555 0.0(5) ?
Pb_m4_3 O21 Pb_m2 3_555 . 16_555 95.1(19) ?
Pb_m3 Ca_m3 Pb_m4 . . 1_655 0 ?
Pb_m3 Ca_m3 V1 . . . 0 ?
Pb_m3 Ca_m3 V2 . . 2_655 0 ?
Pb_m3 Ca_m3 V3 . . . 0 ?
Pb_m3 Ca_m3 V3 . . 2_655 0 ?
Pb_m3 Ca_m3 Ca_m1 . . 1_655 0 ?
Pb_m3 Ca_m3 Ca_m1 . . 3_555 0 ?
Pb_m3 Ca_m3 Ca_m1 . . 17_545 0 ?
Pb_m3 Ca_m3 Ca_m2 . . 2_655 0 ?
Pb_m3 Ca_m3 O23 . . 2_655 0 ?
Pb_m3 Ca_m3 Pb_m4_2 . . 1_655 0 ?
Pb_m3 Ca_m3 Pb_m4_3 . . 3_655 0 ?
Pb_m3 Ca_m3 Pb_m2 . . 2_655 0 ?
Pb_m4 Ca_m3 V1 1_655 . . 153.5(16) ?
Pb_m4 Ca_m3 V2 1_655 . 2_655 59.2(5) ?
Pb_m4 Ca_m3 V3 1_655 . . 104.6(9) ?
Pb_m4 Ca_m3 V3 1_655 . 2_655 95.8(8) ?
Pb_m4 Ca_m3 Ca_m1 1_655 . 1_655 106.6(5) ?
Pb_m4 Ca_m3 Ca_m1 1_655 . 3_555 111.1(5) ?
Pb_m4 Ca_m3 Ca_m1 1_655 . 17_545 74.3(10) ?
Pb_m4 Ca_m3 Ca_m2 1_655 . 2_655 87.7(9) ?
Pb_m4 Ca_m3 O23 1_655 . 2_655 78.6(8) ?
Pb_m4 Ca_m3 Pb_m4_2 1_655 . 1_655 10.9(10) ?
Pb_m4 Ca_m3 Pb_m4_3 1_655 . 3_655 10.0(9) ?
Pb_m4 Ca_m3 Pb_m2 1_655 . 2_655 87.7(9) ?
V1 Ca_m3 V2 . . 2_655 108.1(13) ?
V1 Ca_m3 V3 . . . 94.1(7) ?
V1 Ca_m3 V3 . . 2_655 95.8(7) ?
V1 Ca_m3 Ca_m1 . . 1_655 58.2(6) ?
V1 Ca_m3 Ca_m1 . . 3_555 59.8(7) ?
V1 Ca_m3 Ca_m1 . . 17_545 131.8(9) ?
V1 Ca_m3 Ca_m2 . . 2_655 65.9(11) ?
V1 Ca_m3 O23 . . 2_655 81.7(15) ?
V1 Ca_m3 Pb_m4_2 . . 1_655 142.7(17) ?
V1 Ca_m3 Pb_m4_3 . . 3_655 159.4(16) ?
V1 Ca_m3 Pb_m2 . . 2_655 65.9(11) ?
V2 Ca_m3 V3 2_655 . . 78.3(6) ?
V2 Ca_m3 V3 2_655 . 2_655 154.8(10) ?
V2 Ca_m3 Ca_m1 2_655 . 1_655 121.8(15) ?
V2 Ca_m3 Ca_m1 2_655 . 3_555 52.0(6) ?
V2 Ca_m3 Ca_m1 2_655 . 17_545 107.1(12) ?
V2 Ca_m3 Ca_m2 2_655 . 2_655 66.0(10) ?
V2 Ca_m3 O23 2_655 . 2_655 29.9(12) ?
V2 Ca_m3 Pb_m4_2 2_655 . 1_655 54.2(4) ?
V2 Ca_m3 Pb_m4_3 2_655 . 3_655 68.5(7) ?
V2 Ca_m3 Pb_m2 2_655 . 2_655 66.0(10) ?
V3 Ca_m3 V3 . . 2_655 108.5(14) ?
V3 Ca_m3 Ca_m1 . . 1_655 148.6(4) ?
V3 Ca_m3 Ca_m1 . . 3_555 65.8(9) ?
V3 Ca_m3 Ca_m1 . . 17_545 62.4(11) ?
V3 Ca_m3 Ca_m2 . . 2_655 128.9(11) ?
V3 Ca_m3 O23 . . 2_655 93.8(8) ?
V3 Ca_m3 Pb_m4_2 . . 1_655 110.8(8) ?
V3 Ca_m3 Pb_m4_3 . . 3_655 104.7(13) ?
V3 Ca_m3 Pb_m2 . . 2_655 128.9(11) ?
V3 Ca_m3 Ca_m1 2_655 . 1_655 64.6(10) ?
V3 Ca_m3 Ca_m1 2_655 . 3_555 153.1(4) ?
V3 Ca_m3 Ca_m1 2_655 . 17_545 59.2(11) ?
V3 Ca_m3 Ca_m2 2_655 . 2_655 119.5(10) ?
V3 Ca_m3 O23 2_655 . 2_655 157.7(14) ?
V3 Ca_m3 Pb_m4_2 2_655 . 1_655 101.6(7) ?
V3 Ca_m3 Pb_m4_3 2_655 . 3_655 86.3(10) ?
V3 Ca_m3 Pb_m2 2_655 . 2_655 119.5(10) ?
Ca_m1 Ca_m3 Ca_m1 1_655 . 3_555 105.8(13) ?
Ca_m1 Ca_m3 Ca_m1 1_655 . 17_545 123.4(8) ?
Ca_m1 Ca_m3 Ca_m2 1_655 . 2_655 56.8(8) ?
Ca_m1 Ca_m3 O23 1_655 . 2_655 96.1(16) ?
Ca_m1 Ca_m3 Pb_m4_2 1_655 . 1_655 100.6(6) ?
Ca_m1 Ca_m3 Pb_m4_3 1_655 . 3_655 105.3(6) ?
Ca_m1 Ca_m3 Pb_m2 1_655 . 2_655 56.8(8) ?
Ca_m1 Ca_m3 Ca_m1 3_555 . 17_545 127.2(8) ?
Ca_m1 Ca_m3 Ca_m2 3_555 . 2_655 63.5(9) ?
Ca_m1 Ca_m3 O23 3_555 . 2_655 38.9(5) ?
Ca_m1 Ca_m3 Pb_m4_2 3_555 . 1_655 104.9(7) ?
Ca_m1 Ca_m3 Pb_m4_3 3_555 . 3_655 120.5(6) ?
Ca_m1 Ca_m3 Pb_m2 3_555 . 2_655 63.5(9) ?
Ca_m1 Ca_m3 Ca_m2 17_545 . 2_655 161.4(3) ?
Ca_m1 Ca_m3 O23 17_545 . 2_655 136.9(12) ?
Ca_m1 Ca_m3 Pb_m4_2 17_545 . 1_655 85.1(11) ?
Ca_m1 Ca_m3 Pb_m4_3 17_545 . 3_655 66.4(12) ?
Ca_m1 Ca_m3 Pb_m2 17_545 . 2_655 161.4(3) ?
Ca_m2 Ca_m3 O23 2_655 . 2_655 39.4(10) ?
Ca_m2 Ca_m3 Pb_m4_2 2_655 . 1_655 76.9(9) ?
Ca_m2 Ca_m3 Pb_m4_3 2_655 . 3_655 95.2(11) ?
Ca_m2 Ca_m3 Pb_m2 2_655 . 2_655 0.0(5) ?
O23 Ca_m3 Pb_m4_2 2_655 . 1_655 69.8(8) ?
O23 Ca_m3 Pb_m4_3 2_655 . 3_655 88.6(9) ?
O23 Ca_m3 Pb_m2 2_655 . 2_655 39.4(10) ?
Pb_m4_2 Ca_m3 Pb_m4_3 1_655 . 3_655 19.7(11) ?
Pb_m4_2 Ca_m3 Pb_m2 1_655 . 2_655 76.9(9) ?
Pb_m4_3 Ca_m3 Pb_m2 3_655 . 2_655 95.2(11) ?
Pb_m4 Pb_m4_2 Ca_m3 . . 1_455 94.2(11) ?
Pb_m4 Pb_m4_2 Ca_m3 . . 2_545 94.2(11) ?
Pb_m4 Pb_m4_2 Ca_m3 . . 3_665 94.2(11) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . . 48(2) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . 2_555 48(2) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . 3_555 48(2) ?
Ca_m3 Pb_m4_2 Ca_m3 1_455 . 2_545 119.5(2) ?
Ca_m3 Pb_m4_2 Ca_m3 1_455 . 3_665 119.5(2) ?
Ca_m3 Pb_m4_2 Pb_m4_3 1_455 . . 101.1(14) ?
Ca_m3 Pb_m4_2 Pb_m4_3 1_455 . 2_555 127(2) ?
Ca_m3 Pb_m4_2 Pb_m4_3 1_455 . 3_555 49(2) ?
Ca_m3 Pb_m4_2 Ca_m3 2_545 . 3_665 119.5(2) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . . 49.3(19) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . 2_555 101.1(15) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . 3_555 127.2(19) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_665 . . 127(2) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_665 . 2_555 49.3(18) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_665 . 3_555 101.1(13) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 . . 2_555 80(3) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 . . 3_555 80(3) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 2_555 . 3_555 80(3) ?
V2 Pb_m1 Ca_m1 3_565 . . 0 ?
V2 Pb_m1 Ca_m2 3_565 . 2_555 166.1(8) ?
V2 Pb_m1 Ca_m5 3_565 . 13_554 61.1(8) ?
V2 Pb_m1 O33 3_565 . 11_554 143.8(12) ?
V2 Pb_m1 O34 3_565 . 2_555 73.7(12) ?
V2 Pb_m1 O32 3_565 . 12_454 82.6(10) ?
Ca_m1 Pb_m1 Ca_m2 . . 2_555 0 ?
Ca_m1 Pb_m1 Ca_m5 . . 13_554 0 ?
Ca_m1 Pb_m1 O33 . . 11_554 0 ?
Ca_m1 Pb_m1 O34 . . 2_555 0 ?
Ca_m1 Pb_m1 O32 . . 12_454 0 ?
Ca_m2 Pb_m1 Ca_m5 2_555 . 13_554 124.6(7) ?
Ca_m2 Pb_m1 O33 2_555 . 11_554 48.8(7) ?
Ca_m2 Pb_m1 O34 2_555 . 2_555 96.5(9) ?
Ca_m2 Pb_m1 O32 2_555 . 12_454 99.6(15) ?
Ca_m5 Pb_m1 O33 13_554 . 11_554 112.9(8) ?
Ca_m5 Pb_m1 O34 13_554 . 2_555 66.5(12) ?
Ca_m5 Pb_m1 O32 13_554 . 12_454 128.4(5) ?
O33 Pb_m1 O34 11_554 . 2_555 139.9(10) ?
O33 Pb_m1 O32 11_554 . 12_454 75.1(19) ?
O34 Pb_m1 O32 2_555 . 12_454 139.1(8) ?
Pb_m3 Pb_m4_3 Pb_m4 2_545 . . 139(4) ?
Pb_m3 Pb_m4_3 V1 2_545 . 16_555 129.5(15) ?
Pb_m3 Pb_m4_3 V2 2_545 . 2_555 74.6(10) ?
Pb_m3 Pb_m4_3 Ca_m2 2_545 . 18_445 96.3(7) ?
Pb_m3 Pb_m4_3 O21 2_545 . 2_555 93.9(11) ?
Pb_m3 Pb_m4_3 Ca_m3 2_545 . 2_545 0.0(5) ?
Pb_m3 Pb_m4_3 Pb_m4_2 2_545 . . 111(3) ?
Pb_m3 Pb_m4_3 Pb_m4_3 2_545 . 2_555 121.6(19) ?
Pb_m3 Pb_m4_3 Pb_m4_3 2_545 . 3_555 157(3) ?
Pb_m3 Pb_m4_3 Pb_m2 2_545 . 18_445 96.3(7) ?
Pb_m4 Pb_m4_3 V1 . . 16_555 81(4) ?
Pb_m4 Pb_m4_3 V2 . . 2_555 102(3) ?
Pb_m4 Pb_m4_3 Ca_m2 . . 18_445 122(3) ?
Pb_m4 Pb_m4_3 O21 . . 2_555 104(2) ?
Pb_m4 Pb_m4_3 Ca_m3 . . 2_545 139(4) ?
Pb_m4 Pb_m4_3 Pb_m4_2 . . . 32(3) ?
Pb_m4 Pb_m4_3 Pb_m4_3 . . 2_555 31.5(16) ?
Pb_m4 Pb_m4_3 Pb_m4_3 . . 3_555 31.5(16) ?
Pb_m4 Pb_m4_3 Pb_m2 . . 18_445 122(3) ?
V1 Pb_m4_3 V2 16_555 . 2_555 137.1(12) ?
V1 Pb_m4_3 Ca_m2 16_555 . 18_445 71.6(12) ?
V1 Pb_m4_3 O21 16_555 . 2_555 105.8(18) ?
V1 Pb_m4_3 Ca_m3 16_555 . 2_545 129.5(15) ?
V1 Pb_m4_3 Pb_m4_2 16_555 . . 113(2) ?
V1 Pb_m4_3 Pb_m4_3 16_555 . 2_555 74(2) ?
V1 Pb_m4_3 Pb_m4_3 16_555 . 3_555 74(2) ?
V1 Pb_m4_3 Pb_m2 16_555 . 18_445 71.6(12) ?
V2 Pb_m4_3 Ca_m2 2_555 . 18_445 70.6(11) ?
V2 Pb_m4_3 O21 2_555 . 2_555 31.4(14) ?
V2 Pb_m4_3 Ca_m3 2_555 . 2_545 74.6(10) ?
V2 Pb_m4_3 Pb_m4_2 2_555 . . 79(2) ?
V2 Pb_m4_3 Pb_m4_3 2_555 . 2_555 129(3) ?
V2 Pb_m4_3 Pb_m4_3 2_555 . 3_555 87.1(19) ?
V2 Pb_m4_3 Pb_m2 2_555 . 18_445 70.6(11) ?
Ca_m2 Pb_m4_3 O21 18_445 . 2_555 42.8(14) ?
Ca_m2 Pb_m4_3 Ca_m3 18_445 . 2_545 96.3(7) ?
Ca_m2 Pb_m4_3 Pb_m4_2 18_445 . . 131.2(15) ?
Ca_m2 Pb_m4_3 Pb_m4_3 18_445 . 2_555 140(2) ?
Ca_m2 Pb_m4_3 Pb_m4_3 18_445 . 3_555 90.8(17) ?
Ca_m2 Pb_m4_3 Pb_m2 18_445 . 18_445 0.0(5) ?
O21 Pb_m4_3 Ca_m3 2_555 . 2_545 93.9(11) ?
O21 Pb_m4_3 Pb_m4_2 2_555 . . 94(2) ?
O21 Pb_m4_3 Pb_m4_3 2_555 . 2_555 135.0(19) ?
O21 Pb_m4_3 Pb_m4_3 2_555 . 3_555 76.4(15) ?
O21 Pb_m4_3 Pb_m2 2_555 . 18_445 42.8(14) ?
Ca_m3 Pb_m4_3 Pb_m4_2 2_545 . . 111(3) ?
Ca_m3 Pb_m4_3 Pb_m4_3 2_545 . 2_555 121.6(19) ?
Ca_m3 Pb_m4_3 Pb_m4_3 2_545 . 3_555 157(3) ?
Ca_m3 Pb_m4_3 Pb_m2 2_545 . 18_445 96.3(7) ?
Pb_m4_2 Pb_m4_3 Pb_m4_3 . . 2_555 50(2) ?
Pb_m4_2 Pb_m4_3 Pb_m4_3 . . 3_555 50(2) ?
Pb_m4_2 Pb_m4_3 Pb_m2 . . 18_445 131.2(15) ?
Pb_m4_3 Pb_m4_3 Pb_m4_3 2_555 . 3_555 60.0(16) ?
Pb_m4_3 Pb_m4_3 Pb_m2 2_555 . 18_445 140(2) ?
Pb_m4_3 Pb_m4_3 Pb_m2 3_555 . 18_445 90.8(17) ?
V3 Pb_m2 Ca_m1 11_554 . 3_555 166.4(5) ?
V3 Pb_m2 Ca_m2 11_554 . . 0 ?
V3 Pb_m2 Ca_m5 11_554 . 4_554 60.4(7) ?
V3 Pb_m2 O31 11_554 . 11_554 31.2(3) ?
V3 Pb_m2 O23 11_554 . . 72.6(11) ?
V3 Pb_m2 O22 11_554 . 3_555 134.2(13) ?
V3 Pb_m2 O12 11_554 . 2_655 126.0(4) ?
V3 Pb_m2 O21 11_554 . 10_554 83.0(14) ?
V3 Pb_m2 Ca_m3 11_554 . 3_665 112.7(11) ?
V3 Pb_m2 Pb_m4_3 11_554 . 12_554 79.5(9) ?
Ca_m1 Pb_m2 Ca_m2 3_555 . . 0 ?
Ca_m1 Pb_m2 Ca_m5 3_555 . 4_554 127.1(7) ?
Ca_m1 Pb_m2 O31 3_555 . 11_554 161.4(2) ?
Ca_m1 Pb_m2 O23 3_555 . . 107.1(16) ?
Ca_m1 Pb_m2 O22 3_555 . 3_555 55.8(9) ?
Ca_m1 Pb_m2 O12 3_555 . 2_655 41.6(4) ?
Ca_m1 Pb_m2 O21 3_555 . 10_554 89.2(9) ?
Ca_m1 Pb_m2 Ca_m3 3_555 . 3_665 66.9(9) ?
Ca_m1 Pb_m2 Pb_m4_3 3_555 . 12_554 87.2(7) ?
Ca_m2 Pb_m2 Ca_m5 . . 4_554 0 ?
Ca_m2 Pb_m2 O31 . . 11_554 0 ?
Ca_m2 Pb_m2 O23 . . . 0 ?
Ca_m2 Pb_m2 O22 . . 3_555 0 ?
Ca_m2 Pb_m2 O12 . . 2_655 0 ?
Ca_m2 Pb_m2 O21 . . 10_554 0 ?
Ca_m2 Pb_m2 Ca_m3 . . 3_665 0 ?
Ca_m2 Pb_m2 Pb_m4_3 . . 12_554 0 ?
Ca_m5 Pb_m2 O31 4_554 . 11_554 38.1(10) ?
Ca_m5 Pb_m2 O23 4_554 . . 120.4(6) ?
Ca_m5 Pb_m2 O22 4_554 . 3_555 116.6(7) ?
Ca_m5 Pb_m2 O12 4_554 . 2_655 153.3(19) ?
Ca_m5 Pb_m2 O21 4_554 . 10_554 70.7(13) ?
Ca_m5 Pb_m2 Ca_m3 4_554 . 3_665 150.3(10) ?
Ca_m5 Pb_m2 Pb_m4_3 4_554 . 12_554 105.1(15) ?
O31 Pb_m2 O23 11_554 . . 83.1(12) ?
O31 Pb_m2 O22 11_554 . 3_555 115.5(13) ?
O31 Pb_m2 O12 11_554 . 2_655 157.0(4) ?
O31 Pb_m2 O21 11_554 . 10_554 93(2) ?
O31 Pb_m2 Ca_m3 11_554 . 3_665 120.4(16) ?
O31 Pb_m2 Pb_m4_3 11_554 . 12_554 106.7(15) ?
O23 Pb_m2 O22 . . 3_555 72.7(17) ?
O23 Pb_m2 O12 . . 2_655 84.2(15) ?
O23 Pb_m2 O21 . . 10_554 138.8(9) ?
O23 Pb_m2 Ca_m3 . . 3_665 40.4(10) ?
O23 Pb_m2 Pb_m4_3 . . 12_554 99.8(8) ?
O22 Pb_m2 O12 3_555 . 2_655 78.6(15) ?
O22 Pb_m2 O21 3_555 . 10_554 142.1(8) ?
O22 Pb_m2 Ca_m3 3_555 . 3_665 44.8(10) ?
O22 Pb_m2 Pb_m4_3 3_555 . 12_554 135.5(11) ?
O12 Pb_m2 O21 2_655 . 10_554 84.0(14) ?
O12 Pb_m2 Ca_m3 2_655 . 3_665 55.8(14) ?
O12 Pb_m2 Pb_m4_3 2_655 . 12_554 56.9(12) ?
O21 Pb_m2 Ca_m3 10_554 . 3_665 139.0(7) ?
O21 Pb_m2 Pb_m4_3 10_554 . 12_554 42.1(9) ?
Ca_m3 Pb_m2 Pb_m4_3 3_665 . 12_554 101.4(9) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1861560'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ca5.606 O28 Pb4.894 V7'
_chemical_formula_weight         2043.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_space_group_name_Hall  'R 3;-2"c'
_symmetry_Int_Tables_number      161

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_cell_length_a                   11.0594(11)
_cell_length_b                   11.0594(11)
_cell_length_c                   38.8813(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4118.457(41)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            6

_cell_measurement_reflns_used    17106
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.59
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.9429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5390

_exptl_absorpt_coefficient_mu    33.304
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'Bruker Smart Apex II'
_diffrn_measurement_device_type  ?
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            17106
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1414
_reflns_number_gt                1208
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.0472
_refine_ls_R_factor_all          0.0488
_refine_ls_wR_factor_ref         0.0497
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1414
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_number_constraints    42
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0009F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0441
_refine_ls_shift/su_mean         0.0065
_refine_diff_density_max         2.89
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       710(110)
_refine_ls_abs_structure_details 
;  0 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
V 0.3005 0.5294 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb_m3 Pb -0.5229(2) -0.0637(4) -0.0083(3) Uani 0.0302(6) 18 0.921(7) d . . .
Ca_m1 Ca -0.2762(4) -0.1424(3) -0.0685(3) Uani 0.0141(6) 18 0.750(6) d . . .
Ca_m2 Ca -0.1293(3) -0.2828(4) 0.0665(3) Uani 0.0138(7) 18 0.785(5) d . . .
V2 V -0.1895(5) 0.1611(5) -0.0331(3) Uani 0.0120(9) 18 1 d . . .
V3 V -0.3445(7) -0.1884(5) 0.0341(3) Uani 0.0095(8) 18 1 d . . .
V1 V -0.666667 -0.333333 -0.0673(4) Uani 0.0155(10) 6 1 d . . .
Ca_m5 Ca 0 0 0.0010(4) Uani 0.0130(10) 6 1 d . . .
O33 O -0.1697(10) -0.0937(9) 0.0441(4) Uani 0.014(3) 18 1 d . . .
O11 O -0.666667 -0.333333 -0.0228(5) Uiso 0.009(3) 6 1 d . . .
O24 O -0.0845(10) 0.0878(12) -0.0399(5) Uani 0.031(4) 18 1 d . . .
O31 O -0.4182(13) -0.1031(13) 0.0529(4) Uani 0.034(6) 18 1 d . . .
O32 O -0.4032(12) -0.3537(11) 0.0486(4) Uani 0.027(4) 18 1 d . . .
O23 O -0.3434(10) 0.0474(11) -0.0537(4) Uani 0.018(4) 18 1 d . . .
O34 O -0.3706(16) -0.1936(12) -0.0088(4) Uani 0.034(6) 18 1 d . . .
O21 O -0.225(2) 0.1534(18) 0.0096(5) Uani 0.063(9) 18 1 d . . .
O12 O -0.5211(11) -0.3388(13) -0.0795(5) Uani 0.034(5) 18 1 d . . .
O22 O -0.1030(18) 0.3252(14) -0.0476(4) Uani 0.045(7) 18 1 d . . .
Pb_m1 Pb -0.2762(4) -0.1424(3) -0.0685(3) Uani 0.0141(6) 18 0.250(6) d . . .
Pb_m2 Pb -0.1293(3) -0.2828(4) 0.0665(3) Uani 0.0138(7) 18 0.215(5) d . . .
Pb_m4 Pb -0.333333 0.333333 0.0150(3) Uani 0.097(2) 6 0.5 d . . .
Pb_m3_2 Pb -0.464(4) 0.069(7) 0.0044(8) Uani 0.053(15) 18 0.079(7) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Pb_m3 Pb 0.0012(7) 0.0023(4) 0.00064(12) 0.0036(5) 0.00059(8) 0.000018(11)
0.0045(10) 0.00093(14) 0.000021(14) -0.000089(10)
Ca_m1 Ca 0.0018(9) 0.0010(5) 0.00037(14) 0.0007(5) 0.00015(8) 0.000005(19)
0.0010(8) 0.00025(13) 0.000005(18) -0.000041(13)
Ca_m2 Ca 0.0002(9) -0.0001(5) 0.00031(15) -0.0005(5) 0.00012(9) -0.00002(2)
-0.0010(9) 0.00029(14) -0.000056(19) -0.000061(14)
V2 V 0.0007(12) 0.0002(7) -0.00007(19) -0.0004(7) 0.00010(13) 0.00002(3)
0.0002(12) 0.00019(18) 0.00002(3) -0.000023(16)
V3 V -0.0001(11) 0.0002(7) 0.00012(17) -0.0001(7) 0.00013(11) -0.00004(3)
0.0004(11) 0.00035(19) 0.00000(3) -0.000008(17)
V1 V -0.0011(9) 0.0001(7) 0.0002(2) 0.0011(12) 0.00009(10) 0 0.0011(9)
0.0002(2) 0 -0.00009(3)
Ca_m5 Ca -0.0008(12) 0.0018(10) 0.0002(2) 0.0025(16) 0.00009(12) 0 0.0008(12)
0.0002(2) 0 -0.00003(3)
Pb_m1 Pb 0.0018(9) 0.0010(5) 0.00037(14) 0.0007(5) 0.00015(8) 0.000005(19)
0.0010(8) 0.00025(13) 0.000005(18) -0.000041(13)
Pb_m2 Pb 0.0002(9) -0.0001(5) 0.00031(15) -0.0005(5) 0.00012(9) -0.00002(2)
-0.0010(9) 0.00029(14) -0.000056(19) -0.000061(14)
Pb_m4 Pb 0.006(2) -0.0088(17) 0.0042(4) -0.014(3) 0.0021(2) 0 -0.006(2)
0.0042(4) 0 -0.00208(17)
Pb_m3_2 Pb -0.007(6) -0.005(8) 0.0002(9) -0.009(15) 0.0005(12) 0.00025(19)
-0.02(3) 0.000(2) 0.0005(3) -0.00008(9)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb_m3 Ca_m2 . 11_454 3.746(16) ?
Pb_m3 Pb_m3_2 . . 1.36(7) ?
Ca_m1 Ca_m2 . 11_454 4.059(9) ?
Ca_m1 Ca_m2 . 12_444 3.759(8) ?
Ca_m1 V2 . . 3.296(10) ?
Ca_m1 V2 . 2_555 3.427(12) ?
Ca_m1 Ca_m5 . . 3.780(15) ?
Ca_m1 O31 . 10_444 2.31(2) ?
Ca_m1 O32 . 11_454 2.378(19) ?
Ca_m1 Pb_m1 . . 0 ?
Ca_m1 Pb_m2 . 12_444 3.759(8) ?
Ca_m1 Pb_m3_2 . 10_444 3.84(4) ?
Ca_m2 V3 . . 3.290(11) ?
Ca_m2 V3 . 2_555 3.311(9) ?
Ca_m2 Ca_m5 . . 3.720(14) ?
Ca_m2 O23 . 17_445 2.418(19) ?
Ca_m2 O21 . 2_555 2.41(2) ?
Ca_m2 O22 . 16_545 2.439(19) ?
Ca_m2 Pb_m1 . 18_545 3.759(9) ?
Ca_m2 Pb_m2 . . 0.000(17) ?
V2 O24 . . 1.737(16) ?
V2 O23 . . 1.727(13) ?
V2 O21 . . 1.70(2) ?
V2 O22 . . 1.671(15) ?
V2 Pb_m3_2 . . 3.05(4) ?
V3 O33 . . 1.721(12) ?
V3 O31 . . 1.69(2) ?
V3 O32 . . 1.702(14) ?
V3 O34 . . 1.69(2) ?
V1 O11 . . 1.73(3) ?
V1 O12 . . 1.708(16) ?
V1 O12 . 2_455 1.71(2) ?
V1 O12 . 3_445 1.708(13) ?
Ca_m5 O33 . . 2.337(17) ?
Ca_m5 O33 . 2_555 2.337(19) ?
Ca_m5 O33 . 3_555 2.337(18) ?
Ca_m5 O24 . . 2.29(2) ?
Ca_m5 O24 . 2_555 2.29(2) ?
Ca_m5 O24 . 3_555 2.29(2) ?
Ca_m5 Pb_m1 . . 3.780(15) ?
Ca_m5 Pb_m1 . 2_555 3.780(15) ?
Ca_m5 Pb_m1 . 3_555 3.780(15) ?
Ca_m5 Pb_m2 . . 3.720(14) ?
Ca_m5 Pb_m2 . 2_555 3.720(14) ?
Ca_m5 Pb_m2 . 3_555 3.720(14) ?
O31 Pb_m1 . 16_445 2.31(2) ?
O32 Pb_m1 . 17_445 2.378(17) ?
O23 Pb_m2 . 11_454 2.418(17) ?
O21 Pb_m2 . 3_555 2.41(2) ?
O21 Pb_m3_2 . . 2.33(4) ?
O22 Pb_m2 . 10_454 2.439(19) ?
Pb_m4 Pb_m3_2 . . 2.57(7) ?
Pb_m4 Pb_m3_2 . 2_565 2.57(7) ?
Pb_m4 Pb_m3_2 . 3_455 2.57(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ca_m2 Pb_m3 Pb_m3_2 11_454 . . 93.9(17) ?
Ca_m2 Ca_m1 Ca_m2 11_454 . 12_444 109.1(2) ?
Ca_m2 Ca_m1 V2 11_454 . . 62.8(2) ?
Ca_m2 Ca_m1 V2 11_454 . 2_555 168.2(2) ?
Ca_m2 Ca_m1 Ca_m5 11_454 . . 123.7(2) ?
Ca_m2 Ca_m1 O31 11_454 . 10_444 111.4(6) ?
Ca_m2 Ca_m1 O32 11_454 . 11_454 42.5(5) ?
Ca_m2 Ca_m1 Pb_m1 11_454 . . 0 ?
Ca_m2 Ca_m1 Pb_m2 11_454 . 12_444 109.1(2) ?
Ca_m2 Ca_m1 Pb_m3_2 11_454 . 10_444 63.2(11) ?
Ca_m2 Ca_m1 V2 12_444 . . 165.8(2) ?
Ca_m2 Ca_m1 V2 12_444 . 2_555 65.5(2) ?
Ca_m2 Ca_m1 Ca_m5 12_444 . . 125.3(2) ?
Ca_m2 Ca_m1 O31 12_444 . 10_444 48.4(3) ?
Ca_m2 Ca_m1 O32 12_444 . 11_454 101.4(5) ?
Ca_m2 Ca_m1 Pb_m1 12_444 . . 0 ?
Ca_m2 Ca_m1 Pb_m2 12_444 . 12_444 0.0(5) ?
Ca_m2 Ca_m1 Pb_m3_2 12_444 . 10_444 63.0(6) ?
V2 Ca_m1 V2 . . 2_555 120.0(4) ?
V2 Ca_m1 Ca_m5 . . . 60.9(2) ?
V2 Ca_m1 O31 . . 10_444 144.1(4) ?
V2 Ca_m1 O32 . . 11_454 80.5(4) ?
V2 Ca_m1 Pb_m1 . . . 0 ?
V2 Ca_m1 Pb_m2 . . 12_444 165.8(2) ?
V2 Ca_m1 Pb_m3_2 . . 10_444 117.9(8) ?
V2 Ca_m1 Ca_m5 2_555 . . 59.9(2) ?
V2 Ca_m1 O31 2_555 . 10_444 73.5(5) ?
V2 Ca_m1 O32 2_555 . 11_454 146.9(6) ?
V2 Ca_m1 Pb_m1 2_555 . . 0 ?
V2 Ca_m1 Pb_m2 2_555 . 12_444 65.5(2) ?
V2 Ca_m1 Pb_m3_2 2_555 . 10_444 119.3(10) ?
Ca_m5 Ca_m1 O31 . . 10_444 114.8(4) ?
Ca_m5 Ca_m1 O32 . . 11_454 126.4(3) ?
Ca_m5 Ca_m1 Pb_m1 . . . 0 ?
Ca_m5 Ca_m1 Pb_m2 . . 12_444 125.3(2) ?
Ca_m5 Ca_m1 Pb_m3_2 . . 10_444 153.9(10) ?
O31 Ca_m1 O32 10_444 . 11_454 75.5(7) ?
O31 Ca_m1 Pb_m1 10_444 . . 0 ?
O31 Ca_m1 Pb_m2 10_444 . 12_444 48.4(3) ?
O31 Ca_m1 Pb_m3_2 10_444 . 10_444 48.8(12) ?
O32 Ca_m1 Pb_m1 11_454 . . 0 ?
O32 Ca_m1 Pb_m2 11_454 . 12_444 101.4(5) ?
O32 Ca_m1 Pb_m3_2 11_454 . 10_444 38.4(7) ?
Pb_m1 Ca_m1 Pb_m2 . . 12_444 0 ?
Pb_m1 Ca_m1 Pb_m3_2 . . 10_444 0 ?
Pb_m2 Ca_m1 Pb_m3_2 12_444 . 10_444 63.0(6) ?
Pb_m3 Ca_m2 Ca_m1 17_445 . 17_445 61.6(2) ?
Pb_m3 Ca_m2 Ca_m1 17_445 . 18_545 66.5(2) ?
Pb_m3 Ca_m2 V3 17_445 . . 113.0(3) ?
Pb_m3 Ca_m2 V3 17_445 . 2_555 121.5(3) ?
Pb_m3 Ca_m2 Ca_m5 17_445 . . 149.7(3) ?
Pb_m3 Ca_m2 O23 17_445 . 17_445 40.6(4) ?
Pb_m3 Ca_m2 O21 17_445 . 2_555 140.6(6) ?
Pb_m3 Ca_m2 O22 17_445 . 16_545 44.8(4) ?
Pb_m3 Ca_m2 Pb_m1 17_445 . 18_545 66.5(2) ?
Pb_m3 Ca_m2 Pb_m2 17_445 . . 0(7000) ?
Ca_m1 Ca_m2 Ca_m1 17_445 . 18_545 111.9(2) ?
Ca_m1 Ca_m2 V3 17_445 . . 60.2(2) ?
Ca_m1 Ca_m2 V3 17_445 . 2_555 173.2(3) ?
Ca_m1 Ca_m2 Ca_m5 17_445 . . 120.6(2) ?
Ca_m1 Ca_m2 O23 17_445 . 17_445 38.0(3) ?
Ca_m1 Ca_m2 O21 17_445 . 2_555 101.4(4) ?
Ca_m1 Ca_m2 O22 17_445 . 16_545 105.1(5) ?
Ca_m1 Ca_m2 Pb_m1 17_445 . 18_545 111.9(2) ?
Ca_m1 Ca_m2 Pb_m2 17_445 . . 0(7000) ?
Ca_m1 Ca_m2 V3 18_545 . . 167.86(18) ?
Ca_m1 Ca_m2 V3 18_545 . 2_555 66.4(2) ?
Ca_m1 Ca_m2 Ca_m5 18_545 . . 126.6(2) ?
Ca_m1 Ca_m2 O23 18_545 . 17_445 107.0(5) ?
Ca_m1 Ca_m2 O21 18_545 . 2_555 91.9(7) ?
Ca_m1 Ca_m2 O22 18_545 . 16_545 53.7(5) ?
Ca_m1 Ca_m2 Pb_m1 18_545 . 18_545 0.0(5) ?
Ca_m1 Ca_m2 Pb_m2 18_545 . . 0(10000) ?
V3 Ca_m2 V3 . . 2_555 120.2(4) ?
V3 Ca_m2 Ca_m5 . . . 60.4(2) ?
V3 Ca_m2 O23 . . 17_445 72.8(5) ?
V3 Ca_m2 O21 . . 2_555 81.3(8) ?
V3 Ca_m2 O22 . . 16_545 135.1(6) ?
V3 Ca_m2 Pb_m1 . . 18_545 167.86(18) ?
V3 Ca_m2 Pb_m2 . . . 0(10000) ?
V3 Ca_m2 Ca_m5 2_555 . . 60.3(2) ?
V3 Ca_m2 O23 2_555 . 17_445 148.4(5) ?
V3 Ca_m2 O21 2_555 . 2_555 72.4(5) ?
V3 Ca_m2 O22 2_555 . 16_545 79.3(4) ?
V3 Ca_m2 Pb_m1 2_555 . 18_545 66.4(2) ?
V3 Ca_m2 Pb_m2 2_555 . . 0(7000) ?
Ca_m5 Ca_m2 O23 . . 17_445 119.9(4) ?
Ca_m5 Ca_m2 O21 . . 2_555 69.6(7) ?
Ca_m5 Ca_m2 O22 . . 16_545 116.3(4) ?
Ca_m5 Ca_m2 Pb_m1 . . 18_545 126.6(2) ?
Ca_m5 Ca_m2 Pb_m2 . . . 0(8000) ?
O23 Ca_m2 O21 17_445 . 2_555 139.0(6) ?
O23 Ca_m2 O22 17_445 . 16_545 73.1(6) ?
O23 Ca_m2 Pb_m1 17_445 . 18_545 107.0(5) ?
O23 Ca_m2 Pb_m2 17_445 . . 0 ?
O21 Ca_m2 O22 2_555 . 16_545 142.5(8) ?
O21 Ca_m2 Pb_m1 2_555 . 18_545 91.9(7) ?
O21 Ca_m2 Pb_m2 2_555 . . 0 ?
O22 Ca_m2 Pb_m1 16_545 . 18_545 53.7(5) ?
O22 Ca_m2 Pb_m2 16_545 . . 0 ?
Pb_m1 Ca_m2 Pb_m2 18_545 . . 0(10000) ?
Ca_m1 V2 Ca_m1 . . 3_555 85.9(3) ?
Ca_m1 V2 O24 . . . 51.9(4) ?
Ca_m1 V2 O23 . . . 52.1(5) ?
Ca_m1 V2 O21 . . . 114.6(7) ?
Ca_m1 V2 O22 . . . 133.0(9) ?
Ca_m1 V2 Pb_m3_2 . . . 97.2(13) ?
Ca_m1 V2 O24 3_555 . . 45.2(4) ?
Ca_m1 V2 O23 3_555 . . 123.4(7) ?
Ca_m1 V2 O21 3_555 . . 125.7(8) ?
Ca_m1 V2 O22 3_555 . . 62.4(8) ?
Ca_m1 V2 Pb_m3_2 3_555 . . 175.0(7) ?
O24 V2 O23 . . . 103.6(8) ?
O24 V2 O21 . . . 108.6(12) ?
O24 V2 O22 . . . 107.6(9) ?
O24 V2 Pb_m3_2 . . . 134.7(16) ?
O23 V2 O21 . . . 107.3(8) ?
O23 V2 O22 . . . 117.0(10) ?
O23 V2 Pb_m3_2 . . . 61.5(9) ?
O21 V2 O22 . . . 112.2(10) ?
O21 V2 Pb_m3_2 . . . 49.4(9) ?
O22 V2 Pb_m3_2 . . . 117.3(17) ?
Ca_m2 V3 Ca_m2 . . 3_555 90.7(3) ?
Ca_m2 V3 O33 . . . 48.4(4) ?
Ca_m2 V3 O31 . . . 129.7(8) ?
Ca_m2 V3 O32 . . . 58.7(5) ?
Ca_m2 V3 O34 . . . 120.3(8) ?
Ca_m2 V3 O33 3_555 . . 48.9(5) ?
Ca_m2 V3 O31 3_555 . . 58.2(4) ?
Ca_m2 V3 O32 3_555 . . 135.4(8) ?
Ca_m2 V3 O34 3_555 . . 114.8(5) ?
O33 V3 O31 . . . 105.8(7) ?
O33 V3 O32 . . . 106.7(8) ?
O33 V3 O34 . . . 111.4(9) ?
O31 V3 O32 . . . 115.2(9) ?
O31 V3 O34 . . . 109.0(10) ?
O32 V3 O34 . . . 108.9(8) ?
O11 V1 O12 . . . 106.1(8) ?
O11 V1 O12 . . 2_455 106.1(8) ?
O11 V1 O12 . . 3_445 106.1(8) ?
O12 V1 O12 . . 2_455 112.6(8) ?
O12 V1 O12 . . 3_445 112.6(9) ?
O12 V1 O12 2_455 . 3_445 112.6(9) ?
Ca_m1 Ca_m5 Ca_m1 . . 2_555 74.6(3) ?
Ca_m1 Ca_m5 Ca_m1 . . 3_555 74.6(3) ?
Ca_m1 Ca_m5 Ca_m2 . . . 104.35(15) ?
Ca_m1 Ca_m5 Ca_m2 . . 2_555 177.3(4) ?
Ca_m1 Ca_m5 Ca_m2 . . 3_555 102.72(17) ?
Ca_m1 Ca_m5 O33 . . . 91.4(4) ?
Ca_m1 Ca_m5 O33 . . 2_555 140.7(3) ?
Ca_m1 Ca_m5 O33 . . 3_555 137.6(4) ?
Ca_m1 Ca_m5 O24 . . . 42.7(3) ?
Ca_m1 Ca_m5 O24 . . 2_555 40.5(5) ?
Ca_m1 Ca_m5 O24 . . 3_555 90.5(6) ?
Ca_m1 Ca_m5 Pb_m1 . . . 0.0(5) ?
Ca_m1 Ca_m5 Pb_m1 . . 2_555 74.6(3) ?
Ca_m1 Ca_m5 Pb_m1 . . 3_555 74.6(3) ?
Ca_m1 Ca_m5 Pb_m2 . . . 104.35(15) ?
Ca_m1 Ca_m5 Pb_m2 . . 2_555 177.3(4) ?
Ca_m1 Ca_m5 Pb_m2 . . 3_555 102.72(17) ?
Ca_m1 Ca_m5 Ca_m1 2_555 . 3_555 74.6(3) ?
Ca_m1 Ca_m5 Ca_m2 2_555 . . 102.72(17) ?
Ca_m1 Ca_m5 Ca_m2 2_555 . 2_555 104.35(16) ?
Ca_m1 Ca_m5 Ca_m2 2_555 . 3_555 177.3(4) ?
Ca_m1 Ca_m5 O33 2_555 . . 137.6(3) ?
Ca_m1 Ca_m5 O33 2_555 . 2_555 91.4(4) ?
Ca_m1 Ca_m5 O33 2_555 . 3_555 140.7(4) ?
Ca_m1 Ca_m5 O24 2_555 . . 90.5(6) ?
Ca_m1 Ca_m5 O24 2_555 . 2_555 42.7(4) ?
Ca_m1 Ca_m5 O24 2_555 . 3_555 40.5(4) ?
Ca_m1 Ca_m5 Pb_m1 2_555 . . 74.6(3) ?
Ca_m1 Ca_m5 Pb_m1 2_555 . 2_555 0.0(5) ?
Ca_m1 Ca_m5 Pb_m1 2_555 . 3_555 74.6(3) ?
Ca_m1 Ca_m5 Pb_m2 2_555 . . 102.72(17) ?
Ca_m1 Ca_m5 Pb_m2 2_555 . 2_555 104.35(16) ?
Ca_m1 Ca_m5 Pb_m2 2_555 . 3_555 177.3(4) ?
Ca_m1 Ca_m5 Ca_m2 3_555 . . 177.3(4) ?
Ca_m1 Ca_m5 Ca_m2 3_555 . 2_555 102.72(16) ?
Ca_m1 Ca_m5 Ca_m2 3_555 . 3_555 104.35(17) ?
Ca_m1 Ca_m5 O33 3_555 . . 140.7(3) ?
Ca_m1 Ca_m5 O33 3_555 . 2_555 137.6(2) ?
Ca_m1 Ca_m5 O33 3_555 . 3_555 91.4(4) ?
Ca_m1 Ca_m5 O24 3_555 . . 40.5(3) ?
Ca_m1 Ca_m5 O24 3_555 . 2_555 90.5(6) ?
Ca_m1 Ca_m5 O24 3_555 . 3_555 42.7(5) ?
Ca_m1 Ca_m5 Pb_m1 3_555 . . 74.6(3) ?
Ca_m1 Ca_m5 Pb_m1 3_555 . 2_555 74.6(3) ?
Ca_m1 Ca_m5 Pb_m1 3_555 . 3_555 0.0(5) ?
Ca_m1 Ca_m5 Pb_m2 3_555 . . 177.3(4) ?
Ca_m1 Ca_m5 Pb_m2 3_555 . 2_555 102.72(16) ?
Ca_m1 Ca_m5 Pb_m2 3_555 . 3_555 104.35(17) ?
Ca_m2 Ca_m5 Ca_m2 . . 2_555 78.3(3) ?
Ca_m2 Ca_m5 Ca_m2 . . 3_555 78.3(3) ?
Ca_m2 Ca_m5 O33 . . . 41.4(4) ?
Ca_m2 Ca_m5 O33 . . 2_555 42.3(3) ?
Ca_m2 Ca_m5 O33 . . 3_555 91.0(6) ?
Ca_m2 Ca_m5 O24 . . . 139.8(2) ?
Ca_m2 Ca_m5 O24 . . 2_555 87.2(5) ?
Ca_m2 Ca_m5 O24 . . 3_555 135.2(4) ?
Ca_m2 Ca_m5 Pb_m1 . . . 104.35(15) ?
Ca_m2 Ca_m5 Pb_m1 . . 2_555 102.72(17) ?
Ca_m2 Ca_m5 Pb_m1 . . 3_555 177.3(4) ?
Ca_m2 Ca_m5 Pb_m2 . . . 0.0(5) ?
Ca_m2 Ca_m5 Pb_m2 . . 2_555 78.3(3) ?
Ca_m2 Ca_m5 Pb_m2 . . 3_555 78.3(3) ?
Ca_m2 Ca_m5 Ca_m2 2_555 . 3_555 78.3(3) ?
Ca_m2 Ca_m5 O33 2_555 . . 91.0(6) ?
Ca_m2 Ca_m5 O33 2_555 . 2_555 41.4(3) ?
Ca_m2 Ca_m5 O33 2_555 . 3_555 42.3(4) ?
Ca_m2 Ca_m5 O24 2_555 . . 135.2(3) ?
Ca_m2 Ca_m5 O24 2_555 . 2_555 139.8(4) ?
Ca_m2 Ca_m5 O24 2_555 . 3_555 87.2(5) ?
Ca_m2 Ca_m5 Pb_m1 2_555 . . 177.3(4) ?
Ca_m2 Ca_m5 Pb_m1 2_555 . 2_555 104.35(16) ?
Ca_m2 Ca_m5 Pb_m1 2_555 . 3_555 102.72(16) ?
Ca_m2 Ca_m5 Pb_m2 2_555 . . 78.3(3) ?
Ca_m2 Ca_m5 Pb_m2 2_555 . 2_555 0.0(5) ?
Ca_m2 Ca_m5 Pb_m2 2_555 . 3_555 78.3(3) ?
Ca_m2 Ca_m5 O33 3_555 . . 42.3(3) ?
Ca_m2 Ca_m5 O33 3_555 . 2_555 91.0(6) ?
Ca_m2 Ca_m5 O33 3_555 . 3_555 41.4(4) ?
Ca_m2 Ca_m5 O24 3_555 . . 87.2(5) ?
Ca_m2 Ca_m5 O24 3_555 . 2_555 135.2(4) ?
Ca_m2 Ca_m5 O24 3_555 . 3_555 139.8(3) ?
Ca_m2 Ca_m5 Pb_m1 3_555 . . 102.72(17) ?
Ca_m2 Ca_m5 Pb_m1 3_555 . 2_555 177.3(4) ?
Ca_m2 Ca_m5 Pb_m1 3_555 . 3_555 104.35(17) ?
Ca_m2 Ca_m5 Pb_m2 3_555 . . 78.3(3) ?
Ca_m2 Ca_m5 Pb_m2 3_555 . 2_555 78.3(3) ?
Ca_m2 Ca_m5 Pb_m2 3_555 . 3_555 0.0(5) ?
O33 Ca_m5 O33 . . 2_555 74.2(6) ?
O33 Ca_m5 O33 . . 3_555 74.2(6) ?
O33 Ca_m5 O24 . . . 106.2(5) ?
O33 Ca_m5 O24 . . 2_555 102.5(4) ?
O33 Ca_m5 O24 . . 3_555 176.5(6) ?
O33 Ca_m5 Pb_m1 . . . 91.4(4) ?
O33 Ca_m5 Pb_m1 . . 2_555 137.6(3) ?
O33 Ca_m5 Pb_m1 . . 3_555 140.7(3) ?
O33 Ca_m5 Pb_m2 . . . 41.4(4) ?
O33 Ca_m5 Pb_m2 . . 2_555 91.0(6) ?
O33 Ca_m5 Pb_m2 . . 3_555 42.3(3) ?
O33 Ca_m5 O33 2_555 . 3_555 74.2(7) ?
O33 Ca_m5 O24 2_555 . . 176.5(5) ?
O33 Ca_m5 O24 2_555 . 2_555 106.2(6) ?
O33 Ca_m5 O24 2_555 . 3_555 102.5(5) ?
O33 Ca_m5 Pb_m1 2_555 . . 140.7(3) ?
O33 Ca_m5 Pb_m1 2_555 . 2_555 91.4(4) ?
O33 Ca_m5 Pb_m1 2_555 . 3_555 137.6(2) ?
O33 Ca_m5 Pb_m2 2_555 . . 42.3(3) ?
O33 Ca_m5 Pb_m2 2_555 . 2_555 41.4(3) ?
O33 Ca_m5 Pb_m2 2_555 . 3_555 91.0(6) ?
O33 Ca_m5 O24 3_555 . . 102.5(5) ?
O33 Ca_m5 O24 3_555 . 2_555 176.5(6) ?
O33 Ca_m5 O24 3_555 . 3_555 106.2(4) ?
O33 Ca_m5 Pb_m1 3_555 . . 137.6(4) ?
O33 Ca_m5 Pb_m1 3_555 . 2_555 140.7(4) ?
O33 Ca_m5 Pb_m1 3_555 . 3_555 91.4(4) ?
O33 Ca_m5 Pb_m2 3_555 . . 91.0(6) ?
O33 Ca_m5 Pb_m2 3_555 . 2_555 42.3(4) ?
O33 Ca_m5 Pb_m2 3_555 . 3_555 41.4(4) ?
O24 Ca_m5 O24 . . 2_555 77.2(7) ?
O24 Ca_m5 O24 . . 3_555 77.2(7) ?
O24 Ca_m5 Pb_m1 . . . 42.7(3) ?
O24 Ca_m5 Pb_m1 . . 2_555 90.5(6) ?
O24 Ca_m5 Pb_m1 . . 3_555 40.5(3) ?
O24 Ca_m5 Pb_m2 . . . 139.8(2) ?
O24 Ca_m5 Pb_m2 . . 2_555 135.2(3) ?
O24 Ca_m5 Pb_m2 . . 3_555 87.2(5) ?
O24 Ca_m5 O24 2_555 . 3_555 77.2(7) ?
O24 Ca_m5 Pb_m1 2_555 . . 40.5(5) ?
O24 Ca_m5 Pb_m1 2_555 . 2_555 42.7(4) ?
O24 Ca_m5 Pb_m1 2_555 . 3_555 90.5(6) ?
O24 Ca_m5 Pb_m2 2_555 . . 87.2(5) ?
O24 Ca_m5 Pb_m2 2_555 . 2_555 139.8(4) ?
O24 Ca_m5 Pb_m2 2_555 . 3_555 135.2(4) ?
O24 Ca_m5 Pb_m1 3_555 . . 90.5(6) ?
O24 Ca_m5 Pb_m1 3_555 . 2_555 40.5(4) ?
O24 Ca_m5 Pb_m1 3_555 . 3_555 42.7(5) ?
O24 Ca_m5 Pb_m2 3_555 . . 135.2(4) ?
O24 Ca_m5 Pb_m2 3_555 . 2_555 87.2(5) ?
O24 Ca_m5 Pb_m2 3_555 . 3_555 139.8(3) ?
Pb_m1 Ca_m5 Pb_m1 . . 2_555 74.6(3) ?
Pb_m1 Ca_m5 Pb_m1 . . 3_555 74.6(3) ?
Pb_m1 Ca_m5 Pb_m2 . . . 104.35(15) ?
Pb_m1 Ca_m5 Pb_m2 . . 2_555 177.3(4) ?
Pb_m1 Ca_m5 Pb_m2 . . 3_555 102.72(17) ?
Pb_m1 Ca_m5 Pb_m1 2_555 . 3_555 74.6(3) ?
Pb_m1 Ca_m5 Pb_m2 2_555 . . 102.72(17) ?
Pb_m1 Ca_m5 Pb_m2 2_555 . 2_555 104.35(16) ?
Pb_m1 Ca_m5 Pb_m2 2_555 . 3_555 177.3(4) ?
Pb_m1 Ca_m5 Pb_m2 3_555 . . 177.3(4) ?
Pb_m1 Ca_m5 Pb_m2 3_555 . 2_555 102.72(16) ?
Pb_m1 Ca_m5 Pb_m2 3_555 . 3_555 104.35(17) ?
Pb_m2 Ca_m5 Pb_m2 . . 2_555 78.3(3) ?
Pb_m2 Ca_m5 Pb_m2 . . 3_555 78.3(3) ?
Pb_m2 Ca_m5 Pb_m2 2_555 . 3_555 78.3(3) ?
V3 O33 Ca_m5 . . . 121.1(9) ?
V2 O24 Ca_m5 . . . 127.0(11) ?
Ca_m1 O31 V3 16_445 . . 153.2(10) ?
Ca_m1 O31 Pb_m1 16_445 . 16_445 0.0(5) ?
V3 O31 Pb_m1 . . 16_445 153.2(10) ?
Ca_m1 O32 V3 17_445 . . 132.5(9) ?
Ca_m1 O32 Pb_m1 17_445 . 17_445 0.0(5) ?
V3 O32 Pb_m1 . . 17_445 132.5(9) ?
Ca_m2 O23 V2 11_454 . . 138.7(7) ?
Ca_m2 O23 Pb_m2 11_454 . 11_454 0.0(5) ?
V2 O23 Pb_m2 . . 11_454 138.7(7) ?
Ca_m2 O21 V2 3_555 . . 145.3(14) ?
Ca_m2 O21 Pb_m2 3_555 . 3_555 0.0(5) ?
Ca_m2 O21 Pb_m3_2 3_555 . . 113.9(11) ?
V2 O21 Pb_m2 . . 3_555 145.3(14) ?
V2 O21 Pb_m3_2 . . . 97.1(12) ?
Pb_m2 O21 Pb_m3_2 3_555 . . 113.9(11) ?
Ca_m2 O22 V2 10_454 . . 142.1(9) ?
Ca_m2 O22 Pb_m2 10_454 . 10_454 0.0(5) ?
V2 O22 Pb_m2 . . 10_454 142.1(9) ?
Ca_m1 Pb_m1 Ca_m2 . . 12_444 0 ?
Ca_m1 Pb_m1 Ca_m5 . . . 0 ?
Ca_m1 Pb_m1 O31 . . 10_444 0 ?
Ca_m1 Pb_m1 O32 . . 11_454 0 ?
Ca_m2 Pb_m1 Ca_m5 12_444 . . 125.3(2) ?
Ca_m2 Pb_m1 O31 12_444 . 10_444 48.4(3) ?
Ca_m2 Pb_m1 O32 12_444 . 11_454 101.4(5) ?
Ca_m5 Pb_m1 O31 . . 10_444 114.8(4) ?
Ca_m5 Pb_m1 O32 . . 11_454 126.4(3) ?
O31 Pb_m1 O32 10_444 . 11_454 75.5(7) ?
Ca_m1 Pb_m2 Ca_m2 18_545 . . 0(10000) ?
Ca_m1 Pb_m2 Ca_m5 18_545 . . 126.6(2) ?
Ca_m1 Pb_m2 O23 18_545 . 17_445 107.0(5) ?
Ca_m1 Pb_m2 O21 18_545 . 2_555 91.9(7) ?
Ca_m1 Pb_m2 O22 18_545 . 16_545 53.7(5) ?
Ca_m2 Pb_m2 Ca_m5 . . . 0(8000) ?
Ca_m2 Pb_m2 O23 . . 17_445 0 ?
Ca_m2 Pb_m2 O21 . . 2_555 0 ?
Ca_m2 Pb_m2 O22 . . 16_545 0 ?
Ca_m5 Pb_m2 O23 . . 17_445 119.9(4) ?
Ca_m5 Pb_m2 O21 . . 2_555 69.6(7) ?
Ca_m5 Pb_m2 O22 . . 16_545 116.3(4) ?
O23 Pb_m2 O21 17_445 . 2_555 139.0(6) ?
O23 Pb_m2 O22 17_445 . 16_545 73.1(6) ?
O21 Pb_m2 O22 2_555 . 16_545 142.5(8) ?
Pb_m3_2 Pb_m4 Pb_m3_2 . . 2_565 117(2) ?
Pb_m3_2 Pb_m4 Pb_m3_2 . . 3_455 117.4(16) ?
Pb_m3_2 Pb_m4 Pb_m3_2 2_565 . 3_455 117(2) ?
Pb_m3 Pb_m3_2 Ca_m1 . . 16_445 93(2) ?
Pb_m3 Pb_m3_2 V2 . . . 93(3) ?
Pb_m3 Pb_m3_2 O21 . . . 107(4) ?
Pb_m3 Pb_m3_2 Pb_m4 . . . 168(2) ?
Ca_m1 Pb_m3_2 V2 16_445 . . 122.5(15) ?
Ca_m1 Pb_m3_2 O21 16_445 . . 91.1(13) ?
Ca_m1 Pb_m3_2 Pb_m4 16_445 . . 99.0(11) ?
V2 Pb_m3_2 O21 . . . 33.5(7) ?
V2 Pb_m3_2 Pb_m4 . . . 78.2(10) ?
O21 Pb_m3_2 Pb_m4 . . . 69.4(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1861561'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ca8.649 O28 Pb1.851 V7'
_chemical_formula_weight         1534.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_space_group_name_Hall  'R 3;-2"c'
_symmetry_Int_Tables_number      161

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_cell_length_a                   10.9220(2)
_cell_length_b                   10.9220(2)
_cell_length_c                   38.3133(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3958.08(14)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            6

_cell_measurement_reflns_used    69638
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      56.22
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.8632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4259

_exptl_absorpt_coefficient_mu    15.92
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'Xcalibur Oxford Diffraction'
_diffrn_measurement_device_type  ?
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            69638
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         56.22
_diffrn_reflns_theta_full        56.22
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5507
_reflns_number_gt                3621
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.0368
_refine_ls_R_factor_all          0.0794
_refine_ls_wR_factor_ref         0.0455
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_goodness_of_fit_gt    1.04
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5507
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0449
_refine_ls_shift/su_mean         0.0059
_refine_diff_density_max         1.91
_refine_diff_density_min         -2.34
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       200(50)
_refine_ls_abs_structure_details 
;  0 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
V 0.3005 0.5294 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb_m3 Pb 0.5172(2) 0.0598(3) 0.0063(9) Uani 0.0308(4) 18 0.4503 d . . .
Pb_m4 Pb 0.333333 -0.333333 -0.0198(9) Uani 0.0444(19) 6 0.2655 d . . .
V2 V 0.80569(7) 0.15049(6) -0.0330(9) Uani 0.01105(16) 18 1 d . . .
V1 V 0.666667 0.333333 0.0665(9) Uani 0.01136(17) 6 1 d . . .
V3 V 0.19300(8) -0.15921(7) 0.0326(9) Uani 0.01503(19) 18 1 d . . .
Ca_m5 Ca 0 0 -0.0003(9) Uani 0.0185(2) 6 1 d . . .
Ca_m1 Ca 0.72084(8) -0.15557(8) -0.0668(9) Uani 0.01345(19) 18 1 d . . .
Ca_m2 Ca 0.86358(7) -0.27597(8) 0.0688(9) Uani 0.01265(18) 18 1 d . . .
O_33 O 0.0821(3) -0.0930(4) 0.0410(9) Uani 0.0297(12) 18 1 d . . .
O_24 O 0.9029(3) 0.0725(3) -0.0435(9) Uani 0.0185(9) 18 1 d . . .
O_12 O 0.5207(3) 0.3416(4) 0.0794(9) Uani 0.0258(11) 18 1 d . . .
O_31 O 0.3460(3) -0.0432(3) 0.0551(9) Uani 0.0173(9) 18 1 d . . .
O_21 O 0.8066(3) 0.1757(4) 0.0111(9) Uani 0.0214(10) 18 1 d . . .
O_23 O 0.6353(4) 0.0385(4) -0.0449(9) Uani 0.0269(13) 18 1 d . . .
O_22 O 0.8862(5) 0.3117(4) -0.0521(9) Uani 0.0355(16) 18 1 d . . .
O_34 O 0.1110(6) -0.3307(4) 0.0459(9) Uani 0.050(2) 18 1 d . . .
O_32 O 0.2455(7) -0.1418(5) -0.0100(9) Uani 0.050(2) 18 1 d . . .
O_11 O 0.666667 0.333333 0.0218(9) Uani 0.0263(15) 6 1 d . . .
Ca_m3 Ca 0.5238(8) 0.0680(9) 0.0069(9) Uani 0.0136(12) 18 0.5497 d . . .
Pb_m4_3 Pb 0.257(3) -0.3540(18) -0.0234(10) Uani 0.041(5) 18 0.0357 d . . .
Pb_m4_2 Pb 0.333333 -0.333333 -0.0103(9) Uani 0.054(2) 6 0.1275 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Pb_m3 Pb 0.0005(3) 0.0001(2) -0.00002(4) 0.0006(3) -0.00020(4) -0.000011(10)
0.0022(5) -0.00015(6) 0.000022(12) -0.000086(5)
Pb_m4 Pb -0.0039(11) -0.0011(10) 0.00002(11) 0.0027(15) 0.00001(6) 0 0.0039(11)
0.00002(11) 0 0.000023(11)
Ca_m3 Ca -0.0008(4) -0.0018(5) -0.00021(6) -0.0042(8) -0.00028(7) 0.000037(15)
-0.0077(16) -0.00081(13) -0.000035(19) 0.000050(10)
Pb_m4_3 Pb 0.022(13) -0.007(3) 0.0024(15) -0.0014(15) -0.0006(3) 0.0004(2)
0.0056(16) -0.0007(3) 0.00003(8) -0.00002(5)
Pb_m4_2 Pb -0.0011(6) -0.0016(6) 0.0001(3) -0.0006(9) 0.00005(13) 0 0.0011(6)
0.0001(3) 0 -0.0015(2)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb_m3 V2 . . 3.17(2) ?
Pb_m3 Ca_m1 . 16_555 3.75(4) ?
Pb_m3 O_23 . . 2.42(4) ?
Pb_m3 Ca_m3 . . 0.085(14) ?
Pb_m3 Pb_m4_3 . 3_655 3.22(3) ?
Pb_m4 V1 . 10_554 3.08(5) ?
Pb_m4 Pb_m4_3 . . 0.76(3) ?
Pb_m4 Pb_m4_3 . 2_545 0.76(4) ?
Pb_m4 Pb_m4_3 . 3_655 0.76(3) ?
Pb_m4 Pb_m4_2 . . 0.37(5) ?
V2 Ca_m1 . . 3.258(19) ?
V2 Ca_m1 . 3_765 3.291(19) ?
V2 O_24 . . 1.708(12) ?
V2 O_21 . . 1.71(5) ?
V2 O_23 . . 1.701(13) ?
V2 O_22 . . 1.69(2) ?
V2 Ca_m3 . . 3.14(2) ?
V2 Ca_m3 . 2_655 3.28(2) ?
V1 O_12 . . 1.714(14) ?
V1 O_12 . 2_655 1.714(15) ?
V1 O_12 . 3_665 1.714(14) ?
V1 O_11 . . 1.71(5) ?
V1 Ca_m3 . . 3.39(3) ?
V1 Ca_m3 . 2_655 3.39(3) ?
V1 Ca_m3 . 3_665 3.39(3) ?
V1 Pb_m4_3 . 16_555 3.04(5) ?
V1 Pb_m4_3 . 17_655 3.04(5) ?
V1 Pb_m4_3 . 18_545 3.04(5) ?
V3 Ca_m2 . 1_455 3.450(19) ?
V3 Ca_m2 . 2_545 3.23(2) ?
V3 O_33 . . 1.723(10) ?
V3 O_31 . . 1.74(2) ?
V3 O_34 . . 1.701(15) ?
V3 O_32 . . 1.71(5) ?
V3 Ca_m3 . . 3.350(16) ?
Ca_m5 Ca_m1 . 1_455 3.67(3) ?
Ca_m5 Ca_m1 . 2_545 3.67(3) ?
Ca_m5 Ca_m1 . 3_665 3.67(3) ?
Ca_m5 Ca_m2 . 1_455 3.72(3) ?
Ca_m5 Ca_m2 . 2_545 3.72(3) ?
Ca_m5 Ca_m2 . 3_665 3.72(3) ?
Ca_m5 O_33 . . 2.29(3) ?
Ca_m5 O_33 . 2_555 2.29(3) ?
Ca_m5 O_33 . 3_555 2.29(3) ?
Ca_m5 O_24 . 1_455 2.31(3) ?
Ca_m5 O_24 . 2_545 2.31(3) ?
Ca_m5 O_24 . 3_665 2.31(3) ?
Ca_m1 Ca_m2 . 11_654 4.028(14) ?
Ca_m1 Ca_m2 . 12_434 3.711(15) ?
Ca_m1 O_12 . 11_544 2.412(16) ?
Ca_m1 O_31 . 10_554 2.36(3) ?
Ca_m1 O_34 . 12_544 2.39(4) ?
Ca_m1 O_32 . 3_655 2.44(4) ?
Ca_m1 Ca_m3 . 10_554 3.76(5) ?
Ca_m1 Pb_m4_3 . 2_545 3.89(3) ?
Ca_m1 Pb_m4_3 . 3_655 3.62(4) ?
Ca_m2 O_21 . 2_645 2.38(4) ?
Ca_m2 O_23 . 17_645 2.41(4) ?
Ca_m2 O_22 . 16_655 2.32(4) ?
Ca_m2 Ca_m3 . 2_645 4.12(3) ?
Ca_m2 Ca_m3 . 3_655 3.96(3) ?
Ca_m2 Ca_m3 . 17_645 4.02(5) ?
O_23 Ca_m3 . . 2.43(4) ?
O_32 Pb_m4_3 . . 2.44(3) ?
Ca_m3 Pb_m4_3 . 3_655 3.30(3) ?
Ca_m3 Pb_m4_2 . . 3.854(12) ?
Pb_m4_3 Pb_m4_3 . 2_545 1.29(5) ?
Pb_m4_3 Pb_m4_3 . 3_655 1.29(4) ?
Pb_m4_3 Pb_m4_2 . . 0.90(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
V2 Pb_m3 Ca_m1 . . 16_555 117.5(7) ?
V2 Pb_m3 O_23 . . . 32.0(6) ?
V2 Pb_m3 Ca_m3 . . . 70(20) ?
V2 Pb_m3 Pb_m4_3 . . 3_655 89.9(8) ?
Ca_m1 Pb_m3 O_23 16_555 . . 134.5(6) ?
Ca_m1 Pb_m3 Ca_m3 16_555 . . 90(30) ?
Ca_m1 Pb_m3 Pb_m4_3 16_555 . 3_655 93.5(8) ?
O_23 Pb_m3 Pb_m4_3 . . 3_655 65.0(8) ?
Ca_m3 Pb_m3 Pb_m4_3 . . 3_655 155(13) ?
V1 Pb_m4 Pb_m4_3 10_554 . . 80(4) ?
V1 Pb_m4 Pb_m4_3 10_554 . 2_545 80(4) ?
V1 Pb_m4 Pb_m4_3 10_554 . 3_655 80(4) ?
V1 Pb_m4 Pb_m4_2 10_554 . . 180.0(5) ?
Pb_m4_3 Pb_m4 Pb_m4_3 . . 2_545 117(3) ?
Pb_m4_3 Pb_m4 Pb_m4_3 . . 3_655 117(4) ?
Pb_m4_3 Pb_m4 Pb_m4_2 . . . 100(4) ?
Pb_m4_3 Pb_m4 Pb_m4_3 2_545 . 3_655 117(4) ?
Pb_m4_3 Pb_m4 Pb_m4_2 2_545 . . 100(4) ?
Pb_m4_3 Pb_m4 Pb_m4_2 3_655 . . 100(4) ?
Pb_m3 V2 Ca_m1 . . . 98.0(3) ?
Pb_m3 V2 Ca_m1 . . 3_765 172.7(9) ?
Pb_m3 V2 O_24 . . . 136.4(8) ?
Pb_m3 V2 O_21 . . . 60.4(7) ?
Pb_m3 V2 O_23 . . . 49.0(12) ?
Pb_m3 V2 O_22 . . . 116.7(5) ?
Pb_m3 V2 Ca_m3 . . . 1.4(4) ?
Pb_m3 V2 Ca_m3 . . 2_655 86.8(7) ?
Ca_m1 V2 Ca_m1 . . 3_765 88.8(6) ?
Ca_m1 V2 O_24 . . . 47.4(5) ?
Ca_m1 V2 O_21 . . . 122.3(9) ?
Ca_m1 V2 O_23 . . . 60.5(5) ?
Ca_m1 V2 O_22 . . . 129.0(19) ?
Ca_m1 V2 Ca_m3 . . . 99.4(4) ?
Ca_m1 V2 Ca_m3 . . 2_655 171.0(7) ?
Ca_m1 V2 O_24 3_765 . . 48.3(5) ?
Ca_m1 V2 O_21 3_765 . . 113.6(8) ?
Ca_m1 V2 O_23 3_765 . . 138.0(19) ?
Ca_m1 V2 O_22 3_765 . . 59.8(5) ?
Ca_m1 V2 Ca_m3 3_765 . . 171.3(9) ?
Ca_m1 V2 Ca_m3 3_765 . 2_655 86.1(4) ?
O_24 V2 O_21 . . . 111.0(16) ?
O_24 V2 O_23 . . . 107.9(10) ?
O_24 V2 O_22 . . . 106.7(13) ?
O_24 V2 Ca_m3 . . . 137.4(8) ?
O_24 V2 Ca_m3 . . 2_655 124.5(7) ?
O_21 V2 O_23 . . . 107.3(15) ?
O_21 V2 O_22 . . . 107.6(13) ?
O_21 V2 Ca_m3 . . . 59.5(7) ?
O_21 V2 Ca_m3 . . 2_655 53.9(7) ?
O_23 V2 O_22 . . . 116.4(16) ?
O_23 V2 Ca_m3 . . . 50.2(12) ?
O_23 V2 Ca_m3 . . 2_655 127.5(7) ?
O_22 V2 Ca_m3 . . . 115.7(5) ?
O_22 V2 Ca_m3 . . 2_655 53.7(13) ?
Ca_m3 V2 Ca_m3 . . 2_655 85.3(7) ?
Pb_m4 V1 O_12 16_555 . . 73.2(15) ?
Pb_m4 V1 O_12 16_555 . 2_655 73.2(15) ?
Pb_m4 V1 O_12 16_555 . 3_665 73.2(15) ?
Pb_m4 V1 O_11 16_555 . . 180.0(5) ?
Pb_m4 V1 Ca_m3 16_555 . . 132.3(6) ?
Pb_m4 V1 Ca_m3 16_555 . 2_655 132.3(6) ?
Pb_m4 V1 Ca_m3 16_555 . 3_665 132.3(6) ?
Pb_m4 V1 Pb_m4_3 16_555 . 16_555 14.2(6) ?
Pb_m4 V1 Pb_m4_3 16_555 . 17_655 14.2(7) ?
Pb_m4 V1 Pb_m4_3 16_555 . 18_545 14.2(5) ?
O_12 V1 O_12 . . 2_655 112.0(12) ?
O_12 V1 O_12 . . 3_665 112.0(12) ?
O_12 V1 O_11 . . . 106.8(15) ?
O_12 V1 Ca_m3 . . . 101.3(10) ?
O_12 V1 Ca_m3 . . 2_655 143.8(14) ?
O_12 V1 Ca_m3 . . 3_665 65.1(12) ?
O_12 V1 Pb_m4_3 . . 16_555 69.5(15) ?
O_12 V1 Pb_m4_3 . . 17_655 87.1(18) ?
O_12 V1 Pb_m4_3 . . 18_545 64.0(16) ?
O_12 V1 O_12 2_655 . 3_665 112.0(12) ?
O_12 V1 O_11 2_655 . . 106.8(15) ?
O_12 V1 Ca_m3 2_655 . . 65.1(12) ?
O_12 V1 Ca_m3 2_655 . 2_655 101.3(10) ?
O_12 V1 Ca_m3 2_655 . 3_665 143.8(14) ?
O_12 V1 Pb_m4_3 2_655 . 16_555 87.1(17) ?
O_12 V1 Pb_m4_3 2_655 . 17_655 64.0(15) ?
O_12 V1 Pb_m4_3 2_655 . 18_545 69.5(16) ?
O_12 V1 O_11 3_665 . . 106.8(15) ?
O_12 V1 Ca_m3 3_665 . . 143.8(14) ?
O_12 V1 Ca_m3 3_665 . 2_655 65.1(12) ?
O_12 V1 Ca_m3 3_665 . 3_665 101.3(10) ?
O_12 V1 Pb_m4_3 3_665 . 16_555 64.0(15) ?
O_12 V1 Pb_m4_3 3_665 . 17_655 69.5(15) ?
O_12 V1 Pb_m4_3 3_665 . 18_545 87.1(17) ?
O_11 V1 Ca_m3 . . . 47.7(6) ?
O_11 V1 Ca_m3 . . 2_655 47.7(6) ?
O_11 V1 Ca_m3 . . 3_665 47.7(6) ?
O_11 V1 Pb_m4_3 . . 16_555 165.8(6) ?
O_11 V1 Pb_m4_3 . . 17_655 165.8(7) ?
O_11 V1 Pb_m4_3 . . 18_545 165.8(5) ?
Ca_m3 V1 Ca_m3 . . 2_655 79.7(8) ?
Ca_m3 V1 Ca_m3 . . 3_665 79.7(8) ?
Ca_m3 V1 Pb_m4_3 . . 16_555 145.6(9) ?
Ca_m3 V1 Pb_m4_3 . . 17_655 127.7(6) ?
Ca_m3 V1 Pb_m4_3 . . 18_545 121.2(8) ?
Ca_m3 V1 Ca_m3 2_655 . 3_665 79.7(8) ?
Ca_m3 V1 Pb_m4_3 2_655 . 16_555 127.7(6) ?
Ca_m3 V1 Pb_m4_3 2_655 . 17_655 121.2(8) ?
Ca_m3 V1 Pb_m4_3 2_655 . 18_545 145.6(9) ?
Ca_m3 V1 Pb_m4_3 3_665 . 16_555 121.2(8) ?
Ca_m3 V1 Pb_m4_3 3_665 . 17_655 145.6(10) ?
Ca_m3 V1 Pb_m4_3 3_665 . 18_545 127.7(10) ?
Pb_m4_3 V1 Pb_m4_3 16_555 . 17_655 24.6(9) ?
Pb_m4_3 V1 Pb_m4_3 16_555 . 18_545 24.6(7) ?
Pb_m4_3 V1 Pb_m4_3 17_655 . 18_545 24.6(10) ?
Ca_m2 V3 Ca_m2 1_455 . 2_545 85.1(5) ?
Ca_m2 V3 O_33 1_455 . . 42.1(6) ?
Ca_m2 V3 O_31 1_455 . . 121.1(16) ?
Ca_m2 V3 O_34 1_455 . . 66.1(6) ?
Ca_m2 V3 O_32 1_455 . . 130.9(11) ?
Ca_m2 V3 Ca_m3 1_455 . . 158.7(4) ?
Ca_m2 V3 O_33 2_545 . . 52.9(6) ?
Ca_m2 V3 O_31 2_545 . . 50.9(4) ?
Ca_m2 V3 O_34 2_545 . . 135.4(19) ?
Ca_m2 V3 O_32 2_545 . . 112.8(7) ?
Ca_m2 V3 Ca_m3 2_545 . . 74.0(4) ?
O_33 V3 O_31 . . . 102.9(12) ?
O_33 V3 O_34 . . . 108.2(10) ?
O_33 V3 O_32 . . . 113.4(17) ?
O_33 V3 Ca_m3 . . . 117.9(4) ?
O_31 V3 O_34 . . . 116.1(17) ?
O_31 V3 O_32 . . . 104.2(12) ?
O_31 V3 Ca_m3 . . . 47.0(12) ?
O_34 V3 O_32 . . . 111.8(15) ?
O_34 V3 Ca_m3 . . . 133.1(4) ?
O_32 V3 Ca_m3 . . . 57.2(7) ?
Ca_m1 Ca_m5 Ca_m1 1_455 . 2_545 77.2(7) ?
Ca_m1 Ca_m5 Ca_m1 1_455 . 3_665 77.2(7) ?
Ca_m1 Ca_m5 Ca_m2 1_455 . 1_455 102.4(4) ?
Ca_m1 Ca_m5 Ca_m2 1_455 . 2_545 177.2(5) ?
Ca_m1 Ca_m5 Ca_m2 1_455 . 3_665 105.5(4) ?
Ca_m1 Ca_m5 O_33 1_455 . . 133.8(3) ?
Ca_m1 Ca_m5 O_33 1_455 . 2_555 141.6(3) ?
Ca_m1 Ca_m5 O_33 1_455 . 3_555 87.8(8) ?
Ca_m1 Ca_m5 O_24 1_455 . 1_455 40.9(4) ?
Ca_m1 Ca_m5 O_24 1_455 . 2_545 42.2(5) ?
Ca_m1 Ca_m5 O_24 1_455 . 3_665 90.3(12) ?
Ca_m1 Ca_m5 Ca_m1 2_545 . 3_665 77.2(7) ?
Ca_m1 Ca_m5 Ca_m2 2_545 . 1_455 105.5(4) ?
Ca_m1 Ca_m5 Ca_m2 2_545 . 2_545 102.4(4) ?
Ca_m1 Ca_m5 Ca_m2 2_545 . 3_665 177.2(5) ?
Ca_m1 Ca_m5 O_33 2_545 . . 87.8(8) ?
Ca_m1 Ca_m5 O_33 2_545 . 2_555 133.8(3) ?
Ca_m1 Ca_m5 O_33 2_545 . 3_555 141.6(3) ?
Ca_m1 Ca_m5 O_24 2_545 . 1_455 90.3(12) ?
Ca_m1 Ca_m5 O_24 2_545 . 2_545 40.9(4) ?
Ca_m1 Ca_m5 O_24 2_545 . 3_665 42.2(4) ?
Ca_m1 Ca_m5 Ca_m2 3_665 . 1_455 177.2(5) ?
Ca_m1 Ca_m5 Ca_m2 3_665 . 2_545 105.5(4) ?
Ca_m1 Ca_m5 Ca_m2 3_665 . 3_665 102.4(4) ?
Ca_m1 Ca_m5 O_33 3_665 . . 141.6(3) ?
Ca_m1 Ca_m5 O_33 3_665 . 2_555 87.8(8) ?
Ca_m1 Ca_m5 O_33 3_665 . 3_555 133.8(3) ?
Ca_m1 Ca_m5 O_24 3_665 . 1_455 42.2(4) ?
Ca_m1 Ca_m5 O_24 3_665 . 2_545 90.3(12) ?
Ca_m1 Ca_m5 O_24 3_665 . 3_665 40.9(4) ?
Ca_m2 Ca_m5 Ca_m2 1_455 . 2_545 74.9(7) ?
Ca_m2 Ca_m5 Ca_m2 1_455 . 3_665 74.9(7) ?
Ca_m2 Ca_m5 O_33 1_455 . . 40.2(4) ?
Ca_m2 Ca_m5 O_33 1_455 . 2_555 90.9(12) ?
Ca_m2 Ca_m5 O_33 1_455 . 3_555 43.4(5) ?
Ca_m2 Ca_m5 O_24 1_455 . 1_455 136.2(3) ?
Ca_m2 Ca_m5 O_24 1_455 . 2_545 91.3(7) ?
Ca_m2 Ca_m5 O_24 1_455 . 3_665 141.9(3) ?
Ca_m2 Ca_m5 Ca_m2 2_545 . 3_665 74.9(7) ?
Ca_m2 Ca_m5 O_33 2_545 . . 43.4(5) ?
Ca_m2 Ca_m5 O_33 2_545 . 2_555 40.2(5) ?
Ca_m2 Ca_m5 O_33 2_545 . 3_555 90.9(12) ?
Ca_m2 Ca_m5 O_24 2_545 . 1_455 141.9(3) ?
Ca_m2 Ca_m5 O_24 2_545 . 2_545 136.2(3) ?
Ca_m2 Ca_m5 O_24 2_545 . 3_665 91.3(7) ?
Ca_m2 Ca_m5 O_33 3_665 . . 90.9(12) ?
Ca_m2 Ca_m5 O_33 3_665 . 2_555 43.4(5) ?
Ca_m2 Ca_m5 O_33 3_665 . 3_555 40.2(5) ?
Ca_m2 Ca_m5 O_24 3_665 . 1_455 91.3(7) ?
Ca_m2 Ca_m5 O_24 3_665 . 2_545 141.9(3) ?
Ca_m2 Ca_m5 O_24 3_665 . 3_665 136.2(3) ?
O_33 Ca_m5 O_33 . . 2_555 77.6(11) ?
O_33 Ca_m5 O_33 . . 3_555 77.6(11) ?
O_33 Ca_m5 O_24 . . 1_455 174.7(6) ?
O_33 Ca_m5 O_24 . . 2_545 101.1(7) ?
O_33 Ca_m5 O_24 . . 3_665 107.3(6) ?
O_33 Ca_m5 O_33 2_555 . 3_555 77.6(11) ?
O_33 Ca_m5 O_24 2_555 . 1_455 107.3(6) ?
O_33 Ca_m5 O_24 2_555 . 2_545 174.7(6) ?
O_33 Ca_m5 O_24 2_555 . 3_665 101.1(7) ?
O_33 Ca_m5 O_24 3_555 . 1_455 101.1(7) ?
O_33 Ca_m5 O_24 3_555 . 2_545 107.3(6) ?
O_33 Ca_m5 O_24 3_555 . 3_665 174.7(6) ?
O_24 Ca_m5 O_24 1_455 . 2_545 74.3(11) ?
O_24 Ca_m5 O_24 1_455 . 3_665 74.3(11) ?
O_24 Ca_m5 O_24 2_545 . 3_665 74.3(11) ?
Pb_m3 Ca_m1 V2 10_554 . . 112.1(7) ?
Pb_m3 Ca_m1 V2 10_554 . 2_645 123.5(8) ?
Pb_m3 Ca_m1 Ca_m5 10_554 . 1_655 149.8(6) ?
Pb_m3 Ca_m1 Ca_m2 10_554 . 11_654 61.1(6) ?
Pb_m3 Ca_m1 Ca_m2 10_554 . 12_434 67.8(6) ?
Pb_m3 Ca_m1 O_12 10_554 . 11_544 56.4(10) ?
Pb_m3 Ca_m1 O_31 10_554 . 10_554 40.3(7) ?
Pb_m3 Ca_m1 O_34 10_554 . 12_544 43.6(7) ?
Pb_m3 Ca_m1 O_32 10_554 . 3_655 138.2(5) ?
Pb_m3 Ca_m1 Ca_m3 10_554 . 10_554 1.3(2) ?
Pb_m3 Ca_m1 Pb_m4_3 10_554 . 2_545 99.5(6) ?
Pb_m3 Ca_m1 Pb_m4_3 10_554 . 3_655 100.0(7) ?
V2 Ca_m1 V2 . . 2_645 119.7(10) ?
V2 Ca_m1 Ca_m5 . . 1_655 60.3(5) ?
V2 Ca_m1 Ca_m2 . . 11_654 59.2(5) ?
V2 Ca_m1 Ca_m2 . . 12_434 165.0(4) ?
V2 Ca_m1 O_12 . . 11_544 124.5(3) ?
V2 Ca_m1 O_31 . . 10_554 72.1(7) ?
V2 Ca_m1 O_34 . . 12_544 133.2(9) ?
V2 Ca_m1 O_32 . . 3_655 83.7(9) ?
V2 Ca_m1 Ca_m3 . . 10_554 112.7(7) ?
V2 Ca_m1 Pb_m4_3 . . 2_545 100.0(8) ?
V2 Ca_m1 Pb_m4_3 . . 3_655 81.9(7) ?
V2 Ca_m1 Ca_m5 2_645 . 1_655 60.1(5) ?
V2 Ca_m1 Ca_m2 2_645 . 11_654 172.5(10) ?
V2 Ca_m1 Ca_m2 2_645 . 12_434 67.8(4) ?
V2 Ca_m1 O_12 2_645 . 11_544 105.4(3) ?
V2 Ca_m1 O_31 2_645 . 10_554 151.6(11) ?
V2 Ca_m1 O_34 2_645 . 12_544 83.2(7) ?
V2 Ca_m1 O_32 2_645 . 3_655 70.6(8) ?
V2 Ca_m1 Ca_m3 2_645 . 10_554 123.5(8) ?
V2 Ca_m1 Pb_m4_3 2_645 . 2_545 92.5(8) ?
V2 Ca_m1 Pb_m4_3 2_645 . 3_655 107.6(10) ?
Ca_m5 Ca_m1 Ca_m2 1_655 . 11_654 119.5(4) ?
Ca_m5 Ca_m1 Ca_m2 1_655 . 12_434 127.6(5) ?
Ca_m5 Ca_m1 O_12 1_655 . 11_544 153.5(13) ?
Ca_m5 Ca_m1 O_31 1_655 . 10_554 120.2(4) ?
Ca_m5 Ca_m1 O_34 1_655 . 12_544 117.4(4) ?
Ca_m5 Ca_m1 O_32 1_655 . 3_655 71.9(9) ?
Ca_m5 Ca_m1 Ca_m3 1_655 . 10_554 151.1(7) ?
Ca_m5 Ca_m1 Pb_m4_3 1_655 . 2_545 110.6(10) ?
Ca_m5 Ca_m1 Pb_m4_3 1_655 . 3_655 107.2(11) ?
Ca_m2 Ca_m1 Ca_m2 11_654 . 12_434 111.6(5) ?
Ca_m2 Ca_m1 O_12 11_654 . 11_544 71.9(4) ?
Ca_m2 Ca_m1 O_31 11_654 . 10_554 35.8(6) ?
Ca_m2 Ca_m1 O_34 11_654 . 12_544 102.9(11) ?
Ca_m2 Ca_m1 O_32 11_654 . 3_655 102.0(6) ?
Ca_m2 Ca_m1 Ca_m3 11_654 . 10_554 61.0(6) ?
Ca_m2 Ca_m1 Pb_m4_3 11_654 . 2_545 80.7(6) ?
Ca_m2 Ca_m1 Pb_m4_3 11_654 . 3_655 65.1(7) ?
Ca_m2 Ca_m1 O_12 12_434 . 11_544 42.0(2) ?
Ca_m2 Ca_m1 O_31 12_434 . 10_554 107.7(11) ?
Ca_m2 Ca_m1 O_34 12_434 . 12_544 57.9(5) ?
Ca_m2 Ca_m1 O_32 12_434 . 3_655 87.2(6) ?
Ca_m2 Ca_m1 Ca_m3 12_434 . 10_554 66.9(6) ?
Ca_m2 Ca_m1 Pb_m4_3 12_434 . 2_545 65.8(6) ?
Ca_m2 Ca_m1 Pb_m4_3 12_434 . 3_655 83.4(5) ?
O_12 Ca_m1 O_31 11_544 . 10_554 83.5(10) ?
O_12 Ca_m1 O_34 11_544 . 12_544 79.5(10) ?
O_12 Ca_m1 O_32 11_544 . 3_655 82.4(9) ?
O_12 Ca_m1 Ca_m3 11_544 . 10_554 55.1(10) ?
O_12 Ca_m1 Pb_m4_3 11_544 . 2_545 44.7(10) ?
O_12 Ca_m1 Pb_m4_3 11_544 . 3_655 53.4(9) ?
O_31 Ca_m1 O_34 10_554 . 12_544 71.8(12) ?
O_31 Ca_m1 O_32 10_554 . 3_655 137.8(6) ?
O_31 Ca_m1 Ca_m3 10_554 . 10_554 41.0(7) ?
O_31 Ca_m1 Pb_m4_3 10_554 . 2_545 111.6(6) ?
O_31 Ca_m1 Pb_m4_3 10_554 . 3_655 99.3(7) ?
O_34 Ca_m1 O_32 12_544 . 3_655 142.7(4) ?
O_34 Ca_m1 Ca_m3 12_544 . 10_554 44.1(7) ?
O_34 Ca_m1 Pb_m4_3 12_544 . 2_545 120.6(7) ?
O_34 Ca_m1 Pb_m4_3 12_544 . 3_655 132.8(8) ?
O_32 Ca_m1 Ca_m3 3_655 . 10_554 136.9(5) ?
O_32 Ca_m1 Pb_m4_3 3_655 . 2_545 38.8(6) ?
O_32 Ca_m1 Pb_m4_3 3_655 . 3_655 42.0(7) ?
Ca_m3 Ca_m1 Pb_m4_3 10_554 . 2_545 98.2(6) ?
Ca_m3 Ca_m1 Pb_m4_3 10_554 . 3_655 98.9(7) ?
Pb_m4_3 Ca_m1 Pb_m4_3 2_545 . 3_655 19.4(8) ?
V3 Ca_m2 V3 1_655 . 3_655 119.8(10) ?
V3 Ca_m2 Ca_m5 1_655 . 1_655 59.6(5) ?
V3 Ca_m2 Ca_m1 1_655 . 17_645 167.7(6) ?
V3 Ca_m2 Ca_m1 1_655 . 18_535 64.3(4) ?
V3 Ca_m2 O_21 1_655 . 2_645 73.6(8) ?
V3 Ca_m2 O_23 1_655 . 17_645 145.0(11) ?
V3 Ca_m2 O_22 1_655 . 16_655 72.8(7) ?
V3 Ca_m2 Ca_m3 1_655 . 2_645 60.3(4) ?
V3 Ca_m2 Ca_m3 1_655 . 3_655 114.3(10) ?
V3 Ca_m2 Ca_m3 1_655 . 17_645 111.9(7) ?
V3 Ca_m2 Ca_m5 3_655 . 1_655 61.3(5) ?
V3 Ca_m2 Ca_m1 3_655 . 17_645 62.6(4) ?
V3 Ca_m2 Ca_m1 3_655 . 18_535 165.8(6) ?
V3 Ca_m2 O_21 3_655 . 2_645 73.8(8) ?
V3 Ca_m2 O_23 3_655 . 17_645 85.2(7) ?
V3 Ca_m2 O_22 3_655 . 16_655 143.2(8) ?
V3 Ca_m2 Ca_m3 3_655 . 2_645 111.7(10) ?
V3 Ca_m2 Ca_m3 3_655 . 3_655 54.4(4) ?
V3 Ca_m2 Ca_m3 3_655 . 17_645 116.3(8) ?
Ca_m5 Ca_m2 Ca_m1 1_655 . 17_645 123.9(5) ?
Ca_m5 Ca_m2 Ca_m1 1_655 . 18_535 123.8(5) ?
Ca_m5 Ca_m2 O_21 1_655 . 2_645 66.3(8) ?
Ca_m5 Ca_m2 O_23 1_655 . 17_645 130.5(3) ?
Ca_m5 Ca_m2 O_22 1_655 . 16_655 112.3(5) ?
Ca_m5 Ca_m2 Ca_m3 1_655 . 2_645 91.4(8) ?
Ca_m5 Ca_m2 Ca_m3 1_655 . 3_655 89.2(8) ?
Ca_m5 Ca_m2 Ca_m3 1_655 . 17_645 134.0(5) ?
Ca_m1 Ca_m2 Ca_m1 17_645 . 18_535 110.4(5) ?
Ca_m1 Ca_m2 O_21 17_645 . 2_645 96.7(5) ?
Ca_m1 Ca_m2 O_23 17_645 . 17_645 43.9(6) ?
Ca_m1 Ca_m2 O_22 17_645 . 16_655 112.9(12) ?
Ca_m1 Ca_m2 Ca_m3 17_645 . 2_645 107.4(3) ?
Ca_m1 Ca_m2 Ca_m3 17_645 . 3_655 56.1(6) ?
Ca_m1 Ca_m2 Ca_m3 17_645 . 17_645 74.7(7) ?
Ca_m1 Ca_m2 O_21 18_535 . 2_645 95.7(6) ?
Ca_m1 Ca_m2 O_23 18_535 . 17_645 97.9(10) ?
Ca_m1 Ca_m2 O_22 18_535 . 16_655 50.0(5) ?
Ca_m1 Ca_m2 Ca_m3 18_535 . 2_645 57.1(6) ?
Ca_m1 Ca_m2 Ca_m3 18_535 . 3_655 111.4(4) ?
Ca_m1 Ca_m2 Ca_m3 18_535 . 17_645 70.8(7) ?
O_21 Ca_m2 O_23 2_645 . 17_645 140.6(4) ?
O_21 Ca_m2 O_22 2_645 . 16_655 140.1(6) ?
O_21 Ca_m2 Ca_m3 2_645 . 2_645 38.7(5) ?
O_21 Ca_m2 Ca_m3 2_645 . 3_655 40.8(5) ?
O_21 Ca_m2 Ca_m3 2_645 . 17_645 159.5(5) ?
O_23 Ca_m2 O_22 17_645 . 16_655 72.9(12) ?
O_23 Ca_m2 Ca_m3 17_645 . 2_645 136.6(5) ?
O_23 Ca_m2 Ca_m3 17_645 . 3_655 100.0(5) ?
O_23 Ca_m2 Ca_m3 17_645 . 17_645 34.1(7) ?
O_22 Ca_m2 Ca_m3 16_655 . 2_645 104.4(5) ?
O_22 Ca_m2 Ca_m3 16_655 . 3_655 156.9(6) ?
O_22 Ca_m2 Ca_m3 16_655 . 17_645 39.1(8) ?
Ca_m3 Ca_m2 Ca_m3 2_645 . 3_655 65.1(5) ?
Ca_m3 Ca_m2 Ca_m3 2_645 . 17_645 125.3(6) ?
Ca_m3 Ca_m2 Ca_m3 3_655 . 17_645 128.8(6) ?
V3 O_33 Ca_m5 . . . 125(2) ?
V2 O_24 Ca_m5 . . 1_655 121(2) ?
V1 O_12 Ca_m1 . . 17_655 140.1(3) ?
V3 O_31 Ca_m1 . . 16_555 137.8(9) ?
V2 O_21 Ca_m2 . . 3_765 150.4(4) ?
Pb_m3 O_23 V2 . . . 99.0(16) ?
Pb_m3 O_23 Ca_m2 . . 11_654 111.5(7) ?
Pb_m3 O_23 Ca_m3 . . . 2.0(2) ?
V2 O_23 Ca_m2 . . 11_654 124.9(15) ?
V2 O_23 Ca_m3 . . . 97.2(16) ?
Ca_m2 O_23 Ca_m3 11_654 . . 112.1(7) ?
V2 O_22 Ca_m2 . . 10_564 155.4(19) ?
V3 O_34 Ca_m1 . . 18_435 137.4(19) ?
V3 O_32 Ca_m1 . . 2_545 137.4(6) ?
V3 O_32 Pb_m4_3 . . . 105.6(12) ?
Ca_m1 O_32 Pb_m4_3 2_545 . . 96.0(13) ?
Pb_m3 Ca_m3 V2 . . . 110(20) ?
Pb_m3 Ca_m3 V2 . . 3_665 88(16) ?
Pb_m3 Ca_m3 V1 . . . 150(30) ?
Pb_m3 Ca_m3 V3 . . . 40(20) ?
Pb_m3 Ca_m3 Ca_m1 . . 16_555 90(30) ?
Pb_m3 Ca_m3 O_23 . . . 80(30) ?
Pb_m3 Ca_m3 Pb_m4_3 . . 3_655 25(12) ?
Pb_m3 Ca_m3 Pb_m4_2 . . . 21(9) ?
V2 Ca_m3 V2 . . 3_665 111.0(10) ?
V2 Ca_m3 V1 . . . 96.7(5) ?
V2 Ca_m3 V3 . . . 153.6(7) ?
V2 Ca_m3 Ca_m1 . . 16_555 118.3(7) ?
V2 Ca_m3 Ca_m2 . . 2_545 154.7(5) ?
V2 Ca_m3 Ca_m2 . . 3_765 64.5(7) ?
V2 Ca_m3 Ca_m2 . . 11_654 60.0(8) ?
V2 Ca_m3 O_23 . . . 32.5(6) ?
V2 Ca_m3 Pb_m4_3 . . 3_655 89.1(9) ?
V2 Ca_m3 Pb_m4_2 . . . 97.9(6) ?
V2 Ca_m3 V1 3_665 . . 94.0(5) ?
V2 Ca_m3 V3 3_665 . . 78.5(4) ?
V2 Ca_m3 Ca_m1 3_665 . 16_555 128.0(8) ?
V2 Ca_m3 Ca_m2 3_665 . 2_545 65.5(7) ?
V2 Ca_m3 Ca_m2 3_665 . 3_765 149.1(4) ?
V2 Ca_m3 Ca_m2 3_665 . 11_654 64.1(7) ?
V2 Ca_m3 O_23 3_665 . . 96.9(12) ?
V2 Ca_m3 Pb_m4_3 3_665 . 3_655 104.5(10) ?
V2 Ca_m3 Pb_m4_2 3_665 . . 107.6(6) ?
V1 Ca_m3 V3 . . . 107.4(9) ?
V1 Ca_m3 Ca_m1 . . 16_555 65.6(7) ?
V1 Ca_m3 Ca_m2 . . 2_545 59.8(5) ?
V1 Ca_m3 Ca_m2 . . 3_765 58.0(4) ?
V1 Ca_m3 Ca_m2 . . 11_654 133.6(6) ?
V1 Ca_m3 O_23 . . . 127.9(4) ?
V1 Ca_m3 Pb_m4_3 . . 3_655 157.2(12) ?
V1 Ca_m3 Pb_m4_2 . . . 147.4(11) ?
V3 Ca_m3 Ca_m1 . . 16_555 65.0(7) ?
V3 Ca_m3 Ca_m2 . . 2_545 51.6(4) ?
V3 Ca_m3 Ca_m2 . . 3_765 119.9(10) ?
V3 Ca_m3 Ca_m2 . . 11_654 107.2(8) ?
V3 Ca_m3 O_23 . . . 124.6(8) ?
V3 Ca_m3 Pb_m4_3 . . 3_655 64.6(7) ?
V3 Ca_m3 Pb_m4_2 . . . 55.9(4) ?
Ca_m1 Ca_m3 Ca_m2 16_555 . 2_545 62.9(6) ?
Ca_m1 Ca_m3 Ca_m2 16_555 . 3_765 56.0(5) ?
Ca_m1 Ca_m3 Ca_m2 16_555 . 11_654 159.8(4) ?
Ca_m1 Ca_m3 O_23 16_555 . . 134.0(7) ?
Ca_m1 Ca_m3 Pb_m4_3 16_555 . 3_655 92.3(8) ?
Ca_m1 Ca_m3 Pb_m4_2 16_555 . . 81.8(6) ?
Ca_m2 Ca_m3 Ca_m2 2_545 . 3_765 104.8(9) ?
Ca_m2 Ca_m3 Ca_m2 2_545 . 11_654 128.4(6) ?
Ca_m2 Ca_m3 O_23 2_545 . . 162.1(11) ?
Ca_m2 Ca_m3 Pb_m4_3 2_545 . 3_655 116.2(7) ?
Ca_m2 Ca_m3 Pb_m4_2 2_545 . . 107.0(4) ?
Ca_m2 Ca_m3 Ca_m2 3_765 . 11_654 124.1(6) ?
Ca_m2 Ca_m3 O_23 3_765 . . 91.9(6) ?
Ca_m2 Ca_m3 Pb_m4_3 3_765 . 3_655 106.0(8) ?
Ca_m2 Ca_m3 Pb_m4_2 3_765 . . 103.3(5) ?
Ca_m2 Ca_m3 O_23 11_654 . . 33.8(6) ?
Ca_m2 Ca_m3 Pb_m4_3 11_654 . 3_655 67.9(8) ?
Ca_m2 Ca_m3 Pb_m4_2 11_654 . . 78.7(7) ?
Pb_m4_3 Ca_m3 Pb_m4_2 3_655 . . 11.4(8) ?
Pb_m3 Pb_m4_3 Pb_m4 2_545 . . 143(4) ?
Pb_m3 Pb_m4_3 V1 2_545 . 10_554 123.8(11) ?
Pb_m3 Pb_m4_3 Ca_m1 2_545 . 2_545 90.1(9) ?
Pb_m3 Pb_m4_3 Ca_m1 2_545 . 3_655 76.3(5) ?
Pb_m3 Pb_m4_3 O_32 2_545 . . 89.1(11) ?
Pb_m3 Pb_m4_3 Ca_m3 2_545 . 2_545 0.6(3) ?
Pb_m3 Pb_m4_3 Pb_m4_3 2_545 . 2_545 126.0(18) ?
Pb_m3 Pb_m4_3 Pb_m4_3 2_545 . 3_655 158(3) ?
Pb_m3 Pb_m4_3 Pb_m4_2 2_545 . . 122(3) ?
Pb_m4 Pb_m4_3 V1 . . 10_554 86(4) ?
Pb_m4 Pb_m4_3 Ca_m1 . . 2_545 123(2) ?
Pb_m4 Pb_m4_3 Ca_m1 . . 3_655 100(2) ?
Pb_m4 Pb_m4_3 O_32 . . . 104.5(18) ?
Pb_m4 Pb_m4_3 Ca_m3 . . 2_545 143(4) ?
Pb_m4 Pb_m4_3 Pb_m4_3 . . 2_545 32(2) ?
Pb_m4 Pb_m4_3 Pb_m4_3 . . 3_655 32(2) ?
Pb_m4 Pb_m4_3 Pb_m4_2 . . . 24(3) ?
V1 Pb_m4_3 Ca_m1 10_554 . 2_545 70.8(8) ?
V1 Pb_m4_3 Ca_m1 10_554 . 3_655 67.0(7) ?
V1 Pb_m4_3 O_32 10_554 . . 106.0(13) ?
V1 Pb_m4_3 Ca_m3 10_554 . 2_545 123.8(11) ?
V1 Pb_m4_3 Pb_m4_3 10_554 . 2_545 78(2) ?
V1 Pb_m4_3 Pb_m4_3 10_554 . 3_655 78(2) ?
V1 Pb_m4_3 Pb_m4_2 10_554 . . 110(3) ?
Ca_m1 Pb_m4_3 Ca_m1 2_545 . 3_655 115.6(10) ?
Ca_m1 Pb_m4_3 O_32 2_545 . . 42.0(10) ?
Ca_m1 Pb_m4_3 Ca_m3 2_545 . 2_545 89.5(9) ?
Ca_m1 Pb_m4_3 Pb_m4_3 2_545 . 2_545 142(2) ?
Ca_m1 Pb_m4_3 Pb_m4_3 2_545 . 3_655 92(2) ?
Ca_m1 Pb_m4_3 Pb_m4_2 2_545 . . 130.4(13) ?
Ca_m1 Pb_m4_3 O_32 3_655 . . 154.0(13) ?
Ca_m1 Pb_m4_3 Ca_m3 3_655 . 2_545 76.7(5) ?
Ca_m1 Pb_m4_3 Pb_m4_3 3_655 . 2_545 68.7(16) ?
Ca_m1 Pb_m4_3 Pb_m4_3 3_655 . 3_655 122(3) ?
Ca_m1 Pb_m4_3 Pb_m4_2 3_655 . . 109(2) ?
O_32 Pb_m4_3 Ca_m3 . . 2_545 88.5(11) ?
O_32 Pb_m4_3 Pb_m4_3 . . 2_545 136.0(18) ?
O_32 Pb_m4_3 Pb_m4_3 . . 3_655 78(2) ?
O_32 Pb_m4_3 Pb_m4_2 . . . 97.2(19) ?
Ca_m3 Pb_m4_3 Pb_m4_3 2_545 . 2_545 126.7(18) ?
Ca_m3 Pb_m4_3 Pb_m4_3 2_545 . 3_655 157(3) ?
Ca_m3 Pb_m4_3 Pb_m4_2 2_545 . . 122(3) ?
Pb_m4_3 Pb_m4_3 Pb_m4_3 2_545 . 3_655 60(3) ?
Pb_m4_3 Pb_m4_3 Pb_m4_2 2_545 . . 44(2) ?
Pb_m4_3 Pb_m4_3 Pb_m4_2 3_655 . . 44(2) ?
Pb_m4 Pb_m4_2 Ca_m3 . . . 99.8(7) ?
Pb_m4 Pb_m4_2 Ca_m3 . . 2_545 99.8(7) ?
Pb_m4 Pb_m4_2 Ca_m3 . . 3_655 99.8(7) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . . 56(3) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . 2_545 56(3) ?
Pb_m4 Pb_m4_2 Pb_m4_3 . . 3_655 56(3) ?
Ca_m3 Pb_m4_2 Ca_m3 . . 2_545 117.1(4) ?
Ca_m3 Pb_m4_2 Ca_m3 . . 3_655 117.1(4) ?
Ca_m3 Pb_m4_2 Pb_m4_3 . . . 106.7(14) ?
Ca_m3 Pb_m4_2 Pb_m4_3 . . 2_545 133.5(17) ?
Ca_m3 Pb_m4_2 Pb_m4_3 . . 3_655 46(3) ?
Ca_m3 Pb_m4_2 Ca_m3 2_545 . 3_655 117.1(4) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . . 46(2) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . 2_545 106.7(12) ?
Ca_m3 Pb_m4_2 Pb_m4_3 2_545 . 3_655 133(3) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_655 . . 133.5(19) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_655 . 2_545 46(3) ?
Ca_m3 Pb_m4_2 Pb_m4_3 3_655 . 3_655 107(3) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 . . 2_545 92(4) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 . . 3_655 92(4) ?
Pb_m4_3 Pb_m4_2 Pb_m4_3 2_545 . 3_655 92(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


