#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008115.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_9008115
loop_
_publ_author_name
'Marumo, F.'
'Nowacki, W.'
_publ_section_title
;
 The crystal structure of rathite-I
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              433
_journal_page_last               456
_journal_volume                  122
_journal_year                    1965
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'As5 Pb3 S10'
_chemical_name_mineral           Rathite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.47
_cell_angle_gamma                90
_cell_length_a                   25.16
_cell_length_b                   7.94
_cell_length_c                   8.47
_cell_formula_units_Z            4
_cell_volume                     1663.883
_database_code_amcsd             0010628
_exptl_crystal_density_diffrn    5.257
_cod_original_formula_sum        'Pb3 As5 S10'
_cod_database_code               9008115
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-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
Pb1 0.79493 0.24587 0.52425 1.00000
Pb2 0.29663 0.25004 0.02117 1.00000
Pb3 0.07201 0.08812 0.90401 1.00000
As1 0.65908 0.14956 0.70133 1.00000
As2 0.64775 0.16774 0.24983 1.00000
As3 0.45735 0.15358 0.31332 1.00000
As4 0.44043 0.16767 0.86116 1.00000
As5a 0.07434 0.01540 0.41640 0.66600
As5b 0.05005 0.03160 0.42700 0.33400
S1 0.26381 0.00170 0.25800 1.00000
S2 0.72350 0.02110 0.24940 1.00000
S3 0.17470 0.17930 0.49490 1.00000
S4 0.18042 0.16960 0.90550 1.00000
S5 0.88749 0.16120 0.30510 1.00000
S6 0.87973 0.12000 0.83070 1.00000
S7 0.40154 0.01840 0.63280 1.00000
S8 0.40741 0.00780 0.04050 1.00000
S9 0.01249 0.19990 0.58720 1.00000
S10 0.00907 0.18330 0.17980 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010628
