#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004195.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_9004195
loop_
_publ_author_name
'Szymanski, J. T.'
_publ_section_title
;
 The crystal structure of beudantite, Pb(Fe,Al)3((As,S)O4)2(OH)6
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              923
_journal_page_last               932
_journal_volume                  26
_journal_year                    1988
_chemical_formula_sum            'Al0.459 As1.07 Fe2.541 O14 Pb1.002 S0.93'
_chemical_name_mineral           Beudantite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.315
_cell_length_b                   7.315
_cell_length_c                   17.0355
_cell_formula_units_Z            3
_cell_volume                     789.431
_database_code_amcsd             0005220
_exptl_crystal_density_diffrn    4.391
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb1.002 (As1.07 S.93) (Fe2.541 Al.459) O14'
_cod_database_code               9004195
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb 0.03830 0.00000 0.00000 0.16700
As 0.00000 0.00000 0.31490 0.53500
S 0.00000 0.00000 0.31490 0.46500
Fe 0.00000 0.50000 0.50000 0.84700
Al 0.00000 0.50000 0.50000 0.15300
O1 0.00000 0.00000 0.40680 1.00000
O2 0.21450 0.42900 -0.05320 1.00000
O3 0.12540 0.25080 0.13430 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005220
