 
data_hagstromite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'hagstromiteite' 
_chemical_compound_source         'Otto Mountain, California'
_chemical_formula_sum
 'C1.50 Cl3.50 Cu O16.50 Pb8 Te2' 
_chemical_formula_weight          2382.35

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb'  'Pb'  -3.3944  10.1111
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Te'  'Te'  -0.5308   1.6751
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            72
_space_group_name_H-M_alt         'I b a m'
_space_group_name_Hall            '-I 2 2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z+1/2'
 'x, -y, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'x+1/2, -y+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z-1/2'
 '-x, y, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 
_cell_length_a                    23.688(17)
_cell_length_b                    9.026(8)
_cell_length_c                    10.461(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2237(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1094
_cell_measurement_theta_min       3.5
_cell_measurement_theta_max       20
 
_exptl_crystal_description        'blade'
_exptl_crystal_density_diffrn     7.074          
_exptl_crystal_F_000              3958
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.005
_exptl_absorpt_coefficient_mu     63.951
_shelx_estimated_absorpt_T_min    0.080
_shelx_estimated_absorpt_T_max    0.740
_diffrn_measurement_device_type   'Rigaku R-axis RAPID II'
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.328
_exptl_absorpt_process_details    Higashi2001 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_radiation_monochromator   graphite 
_diffrn_reflns_number             1670
_diffrn_reflns_av_unetI/netI      0.0894
_diffrn_reflns_av_R_equivalents   0.1614
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.428
_diffrn_reflns_theta_max          17.508
_diffrn_reflns_theta_full         17.508
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              390
_reflns_number_gt                 284
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0863P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          390
_refine_ls_number_parameters      63
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0928
_refine_ls_R_factor_gt            0.0659
_refine_ls_wR_factor_ref          0.1704
_refine_ls_wR_factor_gt           0.1532
_refine_ls_goodness_of_fit_ref    1.043
_refine_ls_restrained_S_all       1.043
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pb1 Pb 0.62119(15) 0.7465(5) 0.500000 0.0562(17) Uani 1 2 d S T P . .
Pb2 Pb 0.500000 0.7923(5) 0.250000 0.0549(18) Uani 1 2 d S T P . .
Pb3 Pb 0.74062(16) 0.500000 0.250000 0.0630(18) Uani 1 2 d S T P . .
Pb4 Pb 0.63027(16) 0.8257(6) 0.000000 0.0696(19) Uani 1 2 d S T P . .
Te Te 0.5960(3) 0.500000 0.250000 0.050(2) Uani 1 2 d S T P . .
Cu Cu 0.500000 0.500000 0.000000 0.049(6) Uani 1 4 d S T P . .
Cl1 Cl 0.6192(9) 0.000000 0.250000 0.073(10) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.000000 0.500000 0.075(15) Uani 1 4 d S T P . .
C C 0.743(2) 0.699(8) 0.000000 0.08(2) Uiso 0.75 2 d DS . P . .
Cl3 Cl 0.743(2) 0.699(8) 0.000000 0.08(2) Uiso 0.25 2 d S . P . .
O1 O 0.779(3) 0.595(9) 0.000000 0.06(2) Uiso 0.75 2 d DS . P . .
O2 O 0.7191(14) 0.738(5) -0.106(3) 0.016(12) Uiso 0.75 1 d D . P . .
O3 O 0.5843(15) 0.672(5) 0.143(3) 0.052(12) Uiso 1 1 d . . . . .
O4 O 0.6540(14) 0.587(5) 0.351(3) 0.048(11) Uiso 1 1 d . . . . .
O5 O 0.4596(14) 0.602(5) -0.134(3) 0.055(12) Uiso 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pb1 O4 2.26(4) . ?
Pb1 O4 2.26(4) 10_556 ?
Pb1 O5 2.71(4) 12_656 ?
Pb1 O5 2.71(4) 3_655 ?
Pb1 O1 2.75(7) 13_665 ?
Pb1 C 3.26(6) 13_665 ?
Pb1 Cl1 3.475(4) 10_566 ?
Pb1 Cl1 3.475(4) 1_565 ?
Pb1 Te 3.485(4) . ?
Pb1 Te 3.485(4) 10_556 ?
Pb1 Cu 3.632(4) 3_655 ?
Pb1 Cl2 3.671(4) 1_565 ?
Pb2 O5 2.31(4) 10 ?
Pb2 O5 2.31(4) 12_656 ?
Pb2 O3 2.54(4) 3_655 ?
Pb2 O3 2.54(4) . ?
Pb2 Cl2 3.218(3) 1_565 ?
Pb2 Cl2 3.218(3) 3_665 ?
Pb2 Cl1 3.390(18) 1_565 ?
Pb2 Cl1 3.390(18) 2_665 ?
Pb2 Te 3.483(6) 2_665 ?
Pb2 Te 3.483(6) . ?
Pb2 Cu 3.715(4) . ?
Pb2 Cu 3.715(4) 3_655 ?
Pb3 O4 2.44(4) 4_565 ?
Pb3 O4 2.44(4) . ?
Pb3 O2 2.67(4) 11_566 ?
Pb3 O2 2.67(4) 10 ?
Pb3 O1 2.90(3) . ?
Pb3 O1 2.90(3) 11_566 ?
Pb3 O2 2.96(4) 6_665 ?
Pb3 O2 2.96(4) 7_644 ?
Pb3 C 3.17(4) . ?
Pb3 C 3.17(4) 11_566 ?
Pb3 Cl1 3.32(2) 13_655 ?
Pb4 O3 2.31(4) . ?
Pb4 O3 2.31(4) 10 ?
Pb4 O2 2.51(4) . ?
Pb4 O2 2.51(4) 10 ?
Pb4 C 2.90(6) . ?
Pb4 Cl1 3.063(4) 1_565 ?
Pb4 Cl1 3.063(4) 10_565 ?
Pb4 O1 3.24(7) 7_654 ?
Pb4 Cl2 3.464(5) 3_665 ?
Pb4 Te 4.018(5) 10 ?
Te O4 1.91(4) 4_565 ?
Te O4 1.91(4) . ?
Te O3 1.94(4) 4_565 ?
Te O3 1.94(4) . ?
Te O5 2.01(4) 9_665 ?
Te O5 2.01(4) 12_656 ?
Te Cu 3.465(4) . ?
Te Cu 3.465(4) 3_655 ?
Cu O5 1.93(4) . ?
Cu O5 1.93(4) 10 ?
Cu O5 1.93(4) 2_665 ?
Cu O5 1.93(4) 9_665 ?
Cu O3 2.93(4) 9_665 ?
Cu O3 2.93(4) 10 ?
Cu O3 2.93(4) 2_665 ?
Cu O3 2.93(4) . ?
C O1 1.27(3) . ?
C O2 1.30(3) . ?
C O2 1.30(3) 10 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O4 Pb1 O4 87(2) . 10_556 ?
O4 Pb1 O5 65.2(11) . 12_656 ?
O4 Pb1 O5 107.1(13) 10_556 12_656 ?
O4 Pb1 O5 107.1(13) . 3_655 ?
O4 Pb1 O5 65.2(11) 10_556 3_655 ?
O5 Pb1 O5 62.4(15) 12_656 3_655 ?
O4 Pb1 O1 92.1(14) . 13_665 ?
O4 Pb1 O1 92.1(14) 10_556 13_665 ?
O5 Pb1 O1 148.7(8) 12_656 13_665 ?
O5 Pb1 O1 148.7(8) 3_655 13_665 ?
O4 Pb1 C 75.9(12) . 13_665 ?
O4 Pb1 C 75.9(12) 10_556 13_665 ?
O5 Pb1 C 140.5(11) 12_656 13_665 ?
O5 Pb1 C 140.5(11) 3_655 13_665 ?
O1 Pb1 C 22.5(10) 13_665 13_665 ?
O4 Pb1 Cl1 160.5(10) . 10_566 ?
O4 Pb1 Cl1 84.6(10) 10_556 10_566 ?
O5 Pb1 Cl1 134.2(9) 12_656 10_566 ?
O5 Pb1 Cl1 85.3(9) 3_655 10_566 ?
O1 Pb1 Cl1 70.7(9) 13_665 10_566 ?
C Pb1 Cl1 85.0(9) 13_665 10_566 ?
O4 Pb1 Cl1 84.6(10) . 1_565 ?
O4 Pb1 Cl1 160.5(10) 10_556 1_565 ?
O5 Pb1 Cl1 85.3(9) 12_656 1_565 ?
O5 Pb1 Cl1 134.2(9) 3_655 1_565 ?
O1 Pb1 Cl1 70.7(9) 13_665 1_565 ?
C Pb1 Cl1 85.0(9) 13_665 1_565 ?
Cl1 Pb1 Cl1 97.62(13) 10_566 1_565 ?
O4 Pb1 Te 30.1(9) . . ?
O4 Pb1 Te 99.7(11) 10_556 . ?
O5 Pb1 Te 35.2(8) 12_656 . ?
O5 Pb1 Te 87.7(9) 3_655 . ?
O1 Pb1 Te 118.5(8) 13_665 . ?
C Pb1 Te 105.4(8) 13_665 . ?
Cl1 Pb1 Te 169.3(4) 10_566 . ?
Cl1 Pb1 Te 81.57(9) 1_565 . ?
O4 Pb1 Te 99.7(11) . 10_556 ?
O4 Pb1 Te 30.1(9) 10_556 10_556 ?
O5 Pb1 Te 87.7(9) 12_656 10_556 ?
O5 Pb1 Te 35.2(8) 3_655 10_556 ?
O1 Pb1 Te 118.5(8) 13_665 10_556 ?
C Pb1 Te 105.4(8) 13_665 10_556 ?
Cl1 Pb1 Te 81.57(9) 10_566 10_556 ?
Cl1 Pb1 Te 169.3(4) 1_565 10_556 ?
Te Pb1 Te 97.25(13) . 10_556 ?
O4 Pb1 Cu 83.2(10) . 3_655 ?
O4 Pb1 Cu 83.2(10) 10_556 3_655 ?
O5 Pb1 Cu 31.4(8) 12_656 3_655 ?
O5 Pb1 Cu 31.4(8) 3_655 3_655 ?
O1 Pb1 Cu 173.5(15) 13_665 3_655 ?
C Pb1 Cu 150.9(12) 13_665 3_655 ?
Cl1 Pb1 Cu 113.1(3) 10_566 3_655 ?
Cl1 Pb1 Cu 113.1(3) 1_565 3_655 ?
Te Pb1 Cu 58.23(11) . 3_655 ?
Te Pb1 Cu 58.23(11) 10_556 3_655 ?
O4 Pb1 Cl2 131.8(9) . 1_565 ?
O4 Pb1 Cl2 131.8(9) 10_556 1_565 ?
O5 Pb1 Cl2 75.3(9) 12_656 1_565 ?
O5 Pb1 Cl2 75.3(9) 3_655 1_565 ?
O1 Pb1 Cl2 110.2(15) 13_665 1_565 ?
C Pb1 Cl2 132.7(12) 13_665 1_565 ?
Cl1 Pb1 Cl2 65.1(3) 10_566 1_565 ?
Cl1 Pb1 Cl2 65.1(3) 1_565 1_565 ?
Te Pb1 Cl2 105.30(12) . 1_565 ?
Te Pb1 Cl2 105.30(12) 10_556 1_565 ?
Cu Pb1 Cl2 76.33(9) 3_655 1_565 ?
O5 Pb2 O5 84(2) 10 12_656 ?
O5 Pb2 O3 65.7(11) 10 3_655 ?
O5 Pb2 O3 77.0(12) 12_656 3_655 ?
O5 Pb2 O3 77.0(12) 10 . ?
O5 Pb2 O3 65.7(11) 12_656 . ?
O3 Pb2 O3 129(2) 3_655 . ?
O5 Pb2 Cl2 149.3(8) 10 1_565 ?
O5 Pb2 Cl2 90.3(10) 12_656 1_565 ?
O3 Pb2 Cl2 83.7(9) 3_655 1_565 ?
O3 Pb2 Cl2 127.6(8) . 1_565 ?
O5 Pb2 Cl2 90.3(10) 10 3_665 ?
O5 Pb2 Cl2 149.3(8) 12_656 3_665 ?
O3 Pb2 Cl2 127.6(8) 3_655 3_665 ?
O3 Pb2 Cl2 83.7(9) . 3_665 ?
Cl2 Pb2 Cl2 108.72(16) 1_565 3_665 ?
O5 Pb2 Cl1 139.2(8) 10 1_565 ?
O5 Pb2 Cl1 93.7(10) 12_656 1_565 ?
O3 Pb2 Cl1 153.2(8) 3_655 1_565 ?
O3 Pb2 Cl1 65.3(10) . 1_565 ?
Cl2 Pb2 Cl1 71.20(14) 1_565 1_565 ?
Cl2 Pb2 Cl1 71.20(14) 3_665 1_565 ?
O5 Pb2 Cl1 93.7(10) 10 2_665 ?
O5 Pb2 Cl1 139.2(8) 12_656 2_665 ?
O3 Pb2 Cl1 65.3(10) 3_655 2_665 ?
O3 Pb2 Cl1 153.2(8) . 2_665 ?
Cl2 Pb2 Cl1 71.20(13) 1_565 2_665 ?
Cl2 Pb2 Cl1 71.20(13) 3_665 2_665 ?
Cl1 Pb2 Cl1 112.8(5) 1_565 2_665 ?
O5 Pb2 Te 33.5(9) 10 2_665 ?
O5 Pb2 Te 73.0(10) 12_656 2_665 ?
O3 Pb2 Te 33.0(9) 3_655 2_665 ?
O3 Pb2 Te 100.9(10) . 2_665 ?
Cl2 Pb2 Te 116.19(5) 1_565 2_665 ?
Cl2 Pb2 Te 116.19(5) 3_665 2_665 ?
Cl1 Pb2 Te 164.3(3) 1_565 2_665 ?
Cl1 Pb2 Te 82.8(2) 2_665 2_665 ?
O5 Pb2 Te 73.0(10) 10 . ?
O5 Pb2 Te 33.5(9) 12_656 . ?
O3 Pb2 Te 100.9(10) 3_655 . ?
O3 Pb2 Te 33.0(9) . . ?
Cl2 Pb2 Te 116.19(5) 1_565 . ?
Cl2 Pb2 Te 116.19(5) 3_665 . ?
Cl1 Pb2 Te 82.8(2) 1_565 . ?
Cl1 Pb2 Te 164.3(3) 2_665 . ?
Te Pb2 Te 81.5(2) 2_665 . ?
O5 Pb2 Cu 26.2(8) 10 . ?
O5 Pb2 Cu 80.9(10) 12_656 . ?
O3 Pb2 Cu 90.4(9) 3_655 . ?
O3 Pb2 Cu 51.9(9) . . ?
Cl2 Pb2 Cu 170.39(13) 1_565 . ?
Cl2 Pb2 Cu 80.89(7) 3_665 . ?
Cl1 Pb2 Cu 113.13(14) 1_565 . ?
Cl1 Pb2 Cu 113.13(14) 2_665 . ?
Te Pb2 Cu 57.46(9) 2_665 . ?
Te Pb2 Cu 57.46(9) . . ?
O5 Pb2 Cu 80.9(10) 10 3_655 ?
O5 Pb2 Cu 26.2(8) 12_656 3_655 ?
O3 Pb2 Cu 51.9(9) 3_655 3_655 ?
O3 Pb2 Cu 90.4(9) . 3_655 ?
Cl2 Pb2 Cu 80.89(7) 1_565 3_655 ?
Cl2 Pb2 Cu 170.39(13) 3_665 3_655 ?
Cl1 Pb2 Cu 113.13(14) 1_565 3_655 ?
Cl1 Pb2 Cu 113.13(14) 2_665 3_655 ?
Te Pb2 Cu 57.46(9) 2_665 3_655 ?
Te Pb2 Cu 57.46(9) . 3_655 ?
Cu Pb2 Cu 89.50(13) . 3_655 ?
O4 Pb3 O4 65.5(18) 4_565 . ?
O4 Pb3 O2 79.9(12) 4_565 11_566 ?
O4 Pb3 O2 81.6(13) . 11_566 ?
O4 Pb3 O2 81.6(13) 4_565 10 ?
O4 Pb3 O2 79.9(12) . 10 ?
O2 Pb3 O2 158.0(15) 11_566 10 ?
O4 Pb3 O1 88.3(15) 4_565 . ?
O4 Pb3 O1 124.2(15) . . ?
O2 Pb3 O1 143.7(14) 11_566 . ?
O2 Pb3 O1 46.8(12) 10 . ?
O4 Pb3 O1 124.2(15) 4_565 11_566 ?
O4 Pb3 O1 88.3(15) . 11_566 ?
O2 Pb3 O1 46.8(12) 11_566 11_566 ?
O2 Pb3 O1 143.7(14) 10 11_566 ?
O1 Pb3 O1 143(2) . 11_566 ?
O4 Pb3 O2 138.5(12) 4_565 6_665 ?
O4 Pb3 O2 78.0(11) . 6_665 ?
O2 Pb3 O2 114.8(12) 11_566 6_665 ?
O2 Pb3 O2 72.8(12) 10 6_665 ?
O1 Pb3 O2 96.8(17) . 6_665 ?
O1 Pb3 O2 71.2(17) 11_566 6_665 ?
O4 Pb3 O2 78.0(11) 4_565 7_644 ?
O4 Pb3 O2 138.5(12) . 7_644 ?
O2 Pb3 O2 72.8(12) 11_566 7_644 ?
O2 Pb3 O2 114.8(12) 10 7_644 ?
O1 Pb3 O2 71.2(17) . 7_644 ?
O1 Pb3 O2 96.8(17) 11_566 7_644 ?
O2 Pb3 O2 142.4(13) 6_665 7_644 ?
O4 Pb3 C 80.7(14) 4_565 . ?
O4 Pb3 C 101.0(13) . . ?
O2 Pb3 C 157.3(13) 11_566 . ?
O2 Pb3 C 23.7(9) 10 . ?
O1 Pb3 C 23.7(7) . . ?
O1 Pb3 C 154.8(17) 11_566 . ?
O2 Pb3 C 87.7(14) 6_665 . ?
O2 Pb3 C 91.6(14) 7_644 . ?
O4 Pb3 C 101.0(13) 4_565 11_566 ?
O4 Pb3 C 80.7(14) . 11_566 ?
O2 Pb3 C 23.7(9) 11_566 11_566 ?
O2 Pb3 C 157.3(13) 10 11_566 ?
O1 Pb3 C 154.8(17) . 11_566 ?
O1 Pb3 C 23.7(7) 11_566 11_566 ?
O2 Pb3 C 91.6(14) 6_665 11_566 ?
O2 Pb3 C 87.7(14) 7_644 11_566 ?
C Pb3 C 178(2) . 11_566 ?
O4 Pb3 Cl1 147.2(9) 4_565 13_655 ?
O4 Pb3 Cl1 147.2(9) . 13_655 ?
O2 Pb3 Cl1 101.0(7) 11_566 13_655 ?
O2 Pb3 Cl1 101.0(7) 10 13_655 ?
O1 Pb3 Cl1 71.5(12) . 13_655 ?
O1 Pb3 Cl1 71.5(12) 11_566 13_655 ?
O2 Pb3 Cl1 71.2(6) 6_665 13_655 ?
O2 Pb3 Cl1 71.2(6) 7_644 13_655 ?
C Pb3 Cl1 89.0(10) . 13_655 ?
C Pb3 Cl1 89.0(10) 11_566 13_655 ?
O3 Pb4 O3 80.3(19) . 10 ?
O3 Pb4 O2 119.4(13) . . ?
O3 Pb4 O2 85.3(12) 10 . ?
O3 Pb4 O2 85.3(12) . 10 ?
O3 Pb4 O2 119.4(13) 10 10 ?
O2 Pb4 O2 52.7(15) . 10 ?
O3 Pb4 C 101.3(14) . . ?
O3 Pb4 C 101.3(14) 10 . ?
O2 Pb4 C 26.4(7) . . ?
O2 Pb4 C 26.4(7) 10 . ?
O3 Pb4 Cl1 73.6(10) . 1_565 ?
O3 Pb4 Cl1 145.0(10) 10 1_565 ?
O2 Pb4 Cl1 127.8(10) . 1_565 ?
O2 Pb4 Cl1 81.7(9) 10 1_565 ?
C Pb4 Cl1 106.3(8) . 1_565 ?
O3 Pb4 Cl1 145.0(10) . 10_565 ?
O3 Pb4 Cl1 73.6(10) 10 10_565 ?
O2 Pb4 Cl1 81.7(9) . 10_565 ?
O2 Pb4 Cl1 127.8(10) 10 10_565 ?
C Pb4 Cl1 106.3(8) . 10_565 ?
Cl1 Pb4 Cl1 117.3(2) 1_565 10_565 ?
O3 Pb4 O1 139.7(9) . 7_654 ?
O3 Pb4 O1 139.7(9) 10 7_654 ?
O2 Pb4 O1 71.6(15) . 7_654 ?
O2 Pb4 O1 71.6(15) 10 7_654 ?
C Pb4 O1 71.9(18) . 7_654 ?
Cl1 Pb4 O1 70.8(6) 1_565 7_654 ?
Cl1 Pb4 O1 70.8(6) 10_565 7_654 ?
O3 Pb4 Cl2 81.5(9) . 3_665 ?
O3 Pb4 Cl2 81.5(9) 10 3_665 ?
O2 Pb4 Cl2 153.0(8) . 3_665 ?
O2 Pb4 Cl2 153.0(8) 10 3_665 ?
C Pb4 Cl2 176.2(14) . 3_665 ?
Cl1 Pb4 Cl2 72.0(4) 1_565 3_665 ?
Cl1 Pb4 Cl2 72.0(4) 10_565 3_665 ?
O1 Pb4 Cl2 104.3(13) 7_654 3_665 ?
O3 Pb4 Pb1 125.0(11) . 11_575 ?
O3 Pb4 Pb1 125.0(11) 10 11_575 ?
O2 Pb4 Pb1 111.3(10) . 11_575 ?
O2 Pb4 Pb1 111.3(10) 10 11_575 ?
C Pb4 Pb1 116.4(14) . 11_575 ?
Cl1 Pb4 Pb1 58.84(9) 1_565 11_575 ?
Cl1 Pb4 Pb1 58.84(9) 10_565 11_575 ?
O1 Pb4 Pb1 44.5(13) 7_654 11_575 ?
Cl2 Pb4 Pb1 59.80(9) 3_665 11_575 ?
O3 Pb4 Te 83.4(10) . 10 ?
O3 Pb4 Te 17.2(10) 10 10 ?
O2 Pb4 Te 69.5(9) . 10 ?
O2 Pb4 Te 103.1(9) 10 10 ?
C Pb4 Te 84.1(11) . 10 ?
Cl1 Pb4 Te 156.1(3) 1_565 10 ?
Cl1 Pb4 Te 78.62(10) 10_565 10 ?
O1 Pb4 Te 133.1(6) 7_654 10 ?
Cl2 Pb4 Te 98.75(12) 3_665 10 ?
Pb1 Pb4 Te 136.00(7) 11_575 10 ?
O4 Te O4 88(2) 4_565 . ?
O4 Te O3 95.5(17) 4_565 4_565 ?
O4 Te O3 96.4(16) . 4_565 ?
O4 Te O3 96.4(16) 4_565 . ?
O4 Te O3 95.5(17) . . ?
O3 Te O3 164(2) 4_565 . ?
O4 Te O5 86.9(14) 4_565 9_665 ?
O4 Te O5 174.6(17) . 9_665 ?
O3 Te O5 83.6(16) 4_565 9_665 ?
O3 Te O5 85.6(16) . 9_665 ?
O4 Te O5 174.6(17) 4_565 12_656 ?
O4 Te O5 86.9(14) . 12_656 ?
O3 Te O5 85.6(16) 4_565 12_656 ?
O3 Te O5 83.6(16) . 12_656 ?
O5 Te O5 98(2) 9_665 12_656 ?
O4 Te Pb3 43.8(11) 4_565 . ?
O4 Te Pb3 43.8(11) . . ?
O3 Te Pb3 98.2(11) 4_565 . ?
O3 Te Pb3 98.2(11) . . ?
O5 Te Pb3 130.8(11) 9_665 . ?
O5 Te Pb3 130.8(11) 12_656 . ?
O4 Te Cu 93.1(10) 4_565 . ?
O4 Te Cu 153.3(13) . . ?
O3 Te Cu 110.1(11) 4_565 . ?
O3 Te Cu 57.8(11) . . ?
O5 Te Cu 28.0(13) 9_665 . ?
O5 Te Cu 91.5(10) 12_656 . ?
Pb3 Te Cu 131.00(8) . . ?
O4 Te Cu 153.3(13) 4_565 3_655 ?
O4 Te Cu 93.1(10) . 3_655 ?
O3 Te Cu 57.8(11) 4_565 3_655 ?
O3 Te Cu 110.1(11) . 3_655 ?
O5 Te Cu 91.5(10) 9_665 3_655 ?
O5 Te Cu 28.0(13) 12_656 3_655 ?
Pb3 Te Cu 131.00(8) . 3_655 ?
Cu Te Cu 98.00(17) . 3_655 ?
O4 Te Pb2 99.1(13) 4_565 2_665 ?
O4 Te Pb2 141.6(12) . 2_665 ?
O3 Te Pb2 45.5(11) 4_565 2_665 ?
O3 Te Pb2 120.9(11) . 2_665 ?
O5 Te Pb2 39.3(11) 9_665 2_665 ?
O5 Te Pb2 85.5(12) 12_656 2_665 ?
Pb3 Te Pb2 130.76(10) . 2_665 ?
Cu Te Pb2 64.64(10) . 2_665 ?
Cu Te Pb2 64.64(10) 3_655 2_665 ?
O4 Te Pb2 141.6(12) 4_565 . ?
O4 Te Pb2 99.1(13) . . ?
O3 Te Pb2 120.9(11) 4_565 . ?
O3 Te Pb2 45.5(11) . . ?
O5 Te Pb2 85.5(12) 9_665 . ?
O5 Te Pb2 39.3(11) 12_656 . ?
Pb3 Te Pb2 130.76(10) . . ?
Cu Te Pb2 64.64(10) . . ?
Cu Te Pb2 64.64(10) 3_655 . ?
Pb2 Te Pb2 98.5(2) 2_665 . ?
O4 Te Pb1 36.4(11) 4_565 11_565 ?
O4 Te Pb1 123.9(12) . 11_565 ?
O3 Te Pb1 87.1(12) 4_565 11_565 ?
O3 Te Pb1 95.7(12) . 11_565 ?
O5 Te Pb1 50.7(11) 9_665 11_565 ?
O5 Te Pb1 149.0(11) 12_656 11_565 ?
Pb3 Te Pb1 80.13(12) . 11_565 ?
Cu Te Pb1 63.01(7) . 11_565 ?
Cu Te Pb1 132.75(13) 3_655 11_565 ?
Pb2 Te Pb1 68.18(8) 2_665 11_565 ?
Pb2 Te Pb1 126.55(12) . 11_565 ?
O5 Cu O5 93(2) . 10 ?
O5 Cu O5 87(2) . 2_665 ?
O5 Cu O5 180.0(17) 10 2_665 ?
O5 Cu O5 180.0(17) . 9_665 ?
O5 Cu O5 87(2) 10 9_665 ?
O5 Cu O5 93(2) 2_665 9_665 ?
O5 Cu O3 63.1(15) . 9_665 ?
O5 Cu O3 106.5(12) 10 9_665 ?
O5 Cu O3 73.5(12) 2_665 9_665 ?
O5 Cu O3 116.9(15) 9_665 9_665 ?
O5 Cu O3 73.5(12) . 10 ?
O5 Cu O3 116.9(15) 10 10 ?
O5 Cu O3 63.1(15) 2_665 10 ?
O5 Cu O3 106.5(12) 9_665 10 ?
O3 Cu O3 118.9(14) 9_665 10 ?
O5 Cu O3 106.5(12) . 2_665 ?
O5 Cu O3 63.1(15) 10 2_665 ?
O5 Cu O3 116.9(15) 2_665 2_665 ?
O5 Cu O3 73.5(12) 9_665 2_665 ?
O3 Cu O3 61.1(14) 9_665 2_665 ?
O3 Cu O3 180.0(10) 10 2_665 ?
O5 Cu O3 116.9(15) . . ?
O5 Cu O3 73.5(12) 10 . ?
O5 Cu O3 106.5(12) 2_665 . ?
O5 Cu O3 63.1(15) 9_665 . ?
O3 Cu O3 180.0 9_665 . ?
O3 Cu O3 61.1(14) 10 . ?
O3 Cu O3 118.9(14) 2_665 . ?
Pb4 Cl1 Pb4 170.2(8) 11_566 1_545 ?
Pb4 Cl1 Pb3 85.1(4) 11_566 13_655 ?
Pb4 Cl1 Pb3 85.1(4) 1_545 13_655 ?
Pb4 Cl1 Pb2 110.8(5) 11_566 1_545 ?
Pb4 Cl1 Pb2 77.7(3) 1_545 1_545 ?
Pb3 Cl1 Pb2 146.4(2) 13_655 1_545 ?
Pb4 Cl1 Pb2 77.7(3) 11_566 2_665 ?
Pb4 Cl1 Pb2 110.8(5) 1_545 2_665 ?
Pb3 Cl1 Pb2 146.4(2) 13_655 2_665 ?
Pb2 Cl1 Pb2 67.2(5) 1_545 2_665 ?
Pb4 Cl1 Pb1 72.21(12) 11_566 1_545 ?
Pb4 Cl1 Pb1 107.66(13) 1_545 1_545 ?
Pb3 Cl1 Pb1 89.2(4) 13_655 1_545 ?
Pb2 Cl1 Pb1 69.3(2) 1_545 1_545 ?
Pb2 Cl1 Pb1 112.0(5) 2_665 1_545 ?
Pb4 Cl1 Pb1 107.66(13) 11_566 11_565 ?
Pb4 Cl1 Pb1 72.21(12) 1_545 11_565 ?
Pb3 Cl1 Pb1 89.2(4) 13_655 11_565 ?
Pb2 Cl1 Pb1 112.0(5) 1_545 11_565 ?
Pb2 Cl1 Pb1 69.3(2) 2_665 11_565 ?
Pb1 Cl1 Pb1 178.5(7) 1_545 11_565 ?
Pb2 Cl2 Pb2 180.0 9_666 1_545 ?
Pb2 Cl2 Pb2 71.28(16) 9_666 10_546 ?
Pb2 Cl2 Pb2 108.72(16) 1_545 10_546 ?
Pb2 Cl2 Pb2 108.72(16) 9_666 2_665 ?
Pb2 Cl2 Pb2 71.28(16) 1_545 2_665 ?
Pb2 Cl2 Pb2 180.0 10_546 2_665 ?
Pb2 Cl2 Pb4 74.66(6) 9_666 11_566 ?
Pb2 Cl2 Pb4 105.34(6) 1_545 11_566 ?
Pb2 Cl2 Pb4 105.34(6) 10_546 11_566 ?
Pb2 Cl2 Pb4 74.66(6) 2_665 11_566 ?
Pb2 Cl2 Pb4 105.34(6) 9_666 3_645 ?
Pb2 Cl2 Pb4 74.66(6) 1_545 3_645 ?
Pb2 Cl2 Pb4 74.66(6) 10_546 3_645 ?
Pb2 Cl2 Pb4 105.34(6) 2_665 3_645 ?
Pb4 Cl2 Pb4 180.00(6) 11_566 3_645 ?
Pb2 Cl2 Pb1 111.30(6) 9_666 1_545 ?
Pb2 Cl2 Pb1 68.70(6) 1_545 1_545 ?
Pb2 Cl2 Pb1 68.70(6) 10_546 1_545 ?
Pb2 Cl2 Pb1 111.30(6) 2_665 1_545 ?
Pb4 Cl2 Pb1 65.56(12) 11_566 1_545 ?
Pb4 Cl2 Pb1 114.44(12) 3_645 1_545 ?
Pb2 Cl2 Pb1 68.70(6) 9_666 9_666 ?
Pb2 Cl2 Pb1 111.30(6) 1_545 9_666 ?
Pb2 Cl2 Pb1 111.30(6) 10_546 9_666 ?
Pb2 Cl2 Pb1 68.70(6) 2_665 9_666 ?
Pb4 Cl2 Pb1 114.44(12) 11_566 9_666 ?
Pb4 Cl2 Pb1 65.56(12) 3_645 9_666 ?
Pb1 Cl2 Pb1 180.0 1_545 9_666 ?
O1 C O2 120(3) . . ?
O1 C O2 120(3) . 10 ?
O2 C O2 118(6) . 10 ?
O1 C Pb4 156(5) . . ?
O2 C Pb4 60(3) . . ?
O2 C Pb4 60(3) 10 . ?
O1 C Pb3 66(2) . 10 ?
O2 C Pb3 56(3) . 10 ?
O2 C Pb3 149(4) 10 10 ?
Pb4 C Pb3 102.0(13) . 10 ?
O1 C Pb3 66(2) . . ?
O2 C Pb3 149(4) . . ?
O2 C Pb3 56(3) 10 . ?
Pb4 C Pb3 102.0(13) . . ?
Pb3 C Pb3 111(2) 10 . ?
O1 C Pb1 56(4) . 13_665 ?
O2 C Pb1 113(3) . 13_665 ?
O2 C Pb1 113(3) 10 13_665 ?
Pb4 C Pb1 148(3) . 13_665 ?
Pb3 C Pb1 95.9(12) 10 13_665 ?
Pb3 C Pb1 95.9(12) . 13_665 ?
O1 C Pb3 117(3) . 13_665 ?
O2 C Pb3 116(4) . 13_665 ?
O2 C Pb3 42(3) 10 13_665 ?
Pb4 C Pb3 79.1(13) . 13_665 ?
Pb3 C Pb3 167.4(18) 10 13_665 ?
Pb3 C Pb3 80.7(3) . 13_665 ?
Pb1 C Pb3 77.9(12) 13_665 13_665 ?
O1 C Pb3 117(3) . 6_664 ?
O2 C Pb3 42(3) . 6_664 ?
O2 C Pb3 116(4) 10 6_664 ?
Pb4 C Pb3 79.1(13) . 6_664 ?
Pb3 C Pb3 80.7(3) 10 6_664 ?
Pb3 C Pb3 167.4(18) . 6_664 ?
Pb1 C Pb3 77.9(12) 13_665 6_664 ?
Pb3 C Pb3 87.2(15) 13_665 6_664 ?
C O1 Pb1 101(5) . 13_665 ?
C O1 Pb3 90(2) . 10 ?
Pb1 O1 Pb3 115.1(13) 13_665 10 ?
C O1 Pb3 90(2) . . ?
Pb1 O1 Pb3 115.1(13) 13_665 . ?
Pb3 O1 Pb3 129(3) 10 . ?
C O1 Pb4 179(6) . 7_644 ?
Pb1 O1 Pb4 79.9(15) 13_665 7_644 ?
Pb3 O1 Pb4 89.3(15) 10 7_644 ?
Pb3 O1 Pb4 89.3(15) . 7_644 ?
C O1 Pb4 17(4) . . ?
Pb1 O1 Pb4 118(2) 13_665 . ?
Pb3 O1 Pb4 83.0(13) 10 . ?
Pb3 O1 Pb4 83.0(13) . . ?
Pb4 O1 Pb4 162(2) 7_644 . ?
C O2 Pb4 94(3) . . ?
C O2 Pb3 101(3) . 10 ?
Pb4 O2 Pb3 131.7(16) . 10 ?
C O2 Pb3 121(4) . 6_664 ?
Pb4 O2 Pb3 104.0(14) . 6_664 ?
Pb3 O2 Pb3 107.2(12) 10 6_664 ?
C O2 Pb1 49(3) . 13_665 ?
Pb4 O2 Pb1 131.8(13) . 13_665 ?
Pb3 O2 Pb1 90.3(9) 10 13_665 ?
Pb3 O2 Pb1 78.8(8) 6_664 13_665 ?
Te O3 Pb4 142.1(19) . . ?
Te O3 Pb2 101.5(14) . . ?
Pb4 O3 Pb2 113.5(17) . . ?
Te O3 Cu 88.3(15) . . ?
Pb4 O3 Cu 108.1(12) . . ?
Pb2 O3 Cu 85.2(10) . . ?
Te O3 Pb1 63.2(9) . . ?
Pb4 O3 Pb1 114.1(13) . . ?
Pb2 O3 Pb1 71.2(8) . . ?
Cu O3 Pb1 137.0(12) . . ?
Te O3 Pb1 56.6(11) . 11_565 ?
Pb4 O3 Pb1 102.5(12) . 11_565 ?
Pb2 O3 Pb1 135.6(14) . 11_565 ?
Cu O3 Pb1 58.7(8) . 11_565 ?
Pb1 O3 Pb1 117.0(10) . 11_565 ?
Te O4 Pb1 113.4(16) . . ?
Te O4 Pb3 103.4(17) . . ?
Pb1 O4 Pb3 142.7(17) . . ?
Te O4 Cu 58.9(9) . 3_655 ?
Pb1 O4 Cu 63.1(8) . 3_655 ?
Pb3 O4 Cu 149.7(17) . 3_655 ?
Te O4 Pb4 74.7(13) . 11_566 ?
Pb1 O4 Pb4 105.8(12) . 11_566 ?
Pb3 O4 Pb4 89.3(12) . 11_566 ?
Cu O4 Pb4 63.3(6) 3_655 11_566 ?
Cu O5 Te 123(2) . 9_665 ?
Cu O5 Pb2 122.0(16) . 10 ?
Te O5 Pb2 107.2(15) 9_665 10 ?
Cu O5 Pb1 101.8(14) . 3_655 ?
Te O5 Pb1 94.1(12) 9_665 3_655 ?
Pb2 O5 Pb1 102.0(17) 10 3_655 ?
Cu O5 Pb2 70.5(13) . 9_665 ?
Te O5 Pb2 63.4(12) 9_665 9_665 ?
Pb2 O5 Pb2 114.5(12) 10 9_665 ?
Pb1 O5 Pb2 141.0(14) 3_655 9_665 ?
Cu O5 Cu 117.3(16) . 3_654 ?
Te O5 Cu 58.7(9) 9_665 3_654 ?
Pb2 O5 Cu 64.8(8) 10 3_654 ?
Pb1 O5 Cu 140.0(12) 3_655 3_654 ?
Pb2 O5 Cu 55.8(6) 9_665 3_654 ?
 
_refine_diff_density_max    2.626
_refine_diff_density_min   -1.961
_refine_diff_density_rms    0.531



