#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008238
loop_
_publ_author_name
'Ito, T.'
'Nowacki, W.'
_publ_section_title
;
 The crystal structure of jordanite, Pb28As12S46
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              161
_journal_page_last               185
_journal_volume                  139
_journal_year                    1974
_chemical_compound_source        'Binnatal, Switzerland'
_chemical_formula_sum            'As6 Pb13.88 S23'
_chemical_name_mineral           Jordanite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.79
_cell_angle_gamma                90
_cell_length_a                   8.918
_cell_length_b                   31.899
_cell_length_c                   8.462
_cell_formula_units_Z            2
_cell_volume                     2129.586
_database_code_amcsd             0010762
_exptl_crystal_density_diffrn    6.336
_cod_original_formula_sum        'Pb13.88 As6 S23'
_cod_database_code               9008238
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb1 0.44690 0.05466 0.35040 1.00000 0.02090
Pb2 0.43920 0.05194 0.84220 0.50000 0.02546
As2 0.43920 0.05194 0.84220 0.50000 0.02546
Pb3 0.90400 0.04119 0.31670 1.00000 0.02090
As4 0.91940 0.05256 0.82990 1.00000 0.01077
Pb5 0.26480 0.14226 -0.00280 1.00000 0.02660
As6 0.27580 0.14284 0.50820 1.00000 0.01950
Pb7 0.79040 0.15071 0.01760 1.00000 0.01950
Pb8 0.79250 0.15021 0.51490 1.00000 0.01748
Pb9 0.12220 0.25000 0.17140 1.00000 0.02381
Pb10 0.12150 0.25000 0.68960 1.00000 0.02318
As11 0.61580 0.22650 0.17660 0.50000 0.01583
Pb12 0.55040 0.25000 0.63950 0.88000 0.03230
S1 0.30950 0.00310 0.01230 1.00000 0.01697
S2 0.30670 0.00510 0.55040 1.00000 0.01545
S3 0.04600 0.08620 0.10050 1.00000 0.01127
S4 0.05110 0.08530 0.68640 1.00000 0.01115
S5 0.65200 0.09690 0.20280 1.00000 0.01317
S6 0.67330 0.09100 0.70730 1.00000 0.01102
S7 0.40610 0.17670 0.37440 1.00000 0.02166
S8 0.40210 0.17740 0.76990 1.00000 0.01748
S9 0.03070 0.17910 0.38380 1.00000 0.01089
S10 0.99400 0.19350 0.86880 1.00000 0.01165
S11 0.37830 0.26170 0.05500 0.50000 0.01001
S12 0.75200 0.25000 0.03200 1.00000 0.02267
S13 0.75210 0.25000 0.45500 1.00000 0.01976
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010762
