#------------------------------------------------------------------------------
#$Date: 2022-02-07 11:18:48 +0200 (Mon, 07 Feb 2022) $
#$Revision: 272833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566330
loop_
_publ_author_name
'Jiri Sejkora'
'Jakub Plasil'
'Ivana Cisarova'
'Radek Skoda'
'Jan Hlousek'
'Frantisek Veselovsky'
'Ivana Jebava'
_publ_section_title
;
 Interesting supergene Pb-rich mineral association from the Rovnost mining
 field, Jachymov (St. Joachimsthal), Czech Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              257
_journal_page_last               271
_journal_paper_doi               10.3190/jgeosci.100
_journal_volume                  56
_journal_year                    2011
_chemical_absolute_configuration .
_chemical_formula_sum            'As3 Cl O12 Pb5 Si0'
_chemical_formula_weight         1488.2
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   10.237
_cell_length_b                   10.237
_cell_length_c                   7.426
_cell_measurement_temperature    293
_cell_volume                     673.955
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2248
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        24.04
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    69.805
_exptl_crystal_density_diffrn    7.3309
_exptl_crystal_F_000             1244
_refine_diff_density_max         2.93
_refine_diff_density_min         -3.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_goodness_of_fit_ref   2.25
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0364
_refine_ls_shift/su_mean         0.0105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                292
_reflns_number_total             390
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            jgeosci.100_2011_3_sejkora_supplement.cif
_cod_data_source_block           I
_cod_original_cell_volume        673.9545
_cod_original_formula_sum        'As3 Cl1 O12 Pb5 Si0'
_cod_database_code               1566330
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 x,y,-z+1/2
11 -y,x-y,-z+1/2
12 -x+y,-x,-z+1/2
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_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.74911(15) 0.75184(15) 0.25 Uani 0.0307(6) 6 1 d . . .
Pb2 Pb 0.666667 0.333333 0.0068(2) Uani 0.0292(5) 4 1 d . . .
As3 As 0.3836(4) 0.4079(4) 0.25 Uiso 0.0204(7) 6 1 d . . .
Cl4 Cl 0 0 0 Uani 0.041(5) 2 1 d . . .
O6 O 0.489(2) 0.328(2) 0.25 Uani 0.029(12) 6 1 d . . .
O8 O 0.488(3) 0.597(3) 0.25 Uiso 0.045(7) 6 1 d . . .
O9 O 0.273(2) 0.359(3) 0.072(2) Uani 0.067(12) 12 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
Pb -3.394 10.111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
31.061701 0.6902 13.0637 2.3576 18.441999 8.618 5.9696 47.2579 13.4118
As 0.050 2.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 16.6723
2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.797199 2.531
O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
Cl 0.148 0.159 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 11.4604
0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574
Si 0.082 0.070 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.2915
2.4386 3.0353 32.333698 1.9891 0.6785 1.541 81.693703 1.1407
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
Pb1 Cl4 . 1_665 3.1579(9) yes
Pb1 Cl4 . 4_665 3.1579(9) yes
Pb1 O6 . 3_665 3.03(4) yes
Pb1 O8 . . 2.32(2) yes
Pb1 O9 . 2_665 2.75(4) yes
Pb1 O9 . 4_665 2.60(2) yes
Pb1 O9 . 7_665 2.60(2) yes
Pb1 O9 . 11_665 2.75(4) yes
Pb2 O6 . . 2.55(2) yes
Pb2 O6 . 2_655 2.55(3) yes
Pb2 O6 . 3_665 2.547(15) yes
Pb2 O8 . 4_664 2.79(3) yes
Pb2 O8 . 5_554 2.79(3) yes
Pb2 O8 . 6_654 2.79(2) yes
Pb2 O9 . 7_665 2.95(3) yes
Pb2 O9 . 8_555 2.95(2) yes
Pb2 O9 . 9_655 2.95(4) yes
As3 O6 . . 1.64(3) yes
As3 O8 . . 1.68(2) yes
As3 O9 . . 1.65(2) yes
As3 O9 . 10_555 1.65(2) yes
O6 O6 . 2_655 3.11(5) yes
O6 O6 . 3_665 3.11(4) yes
O6 O8 . . 2.75(4) yes
O6 O9 . . 2.72(4) yes
O6 O9 . 10_555 2.72(4) yes
O8 O9 . . 2.68(3) yes
O8 O9 . 2_665 3.11(4) yes
O8 O9 . 10_555 2.68(3) yes
O8 O9 . 11_665 3.11(4) yes
O9 O9 . 10_555 2.65(3) yes
