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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009500.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_9009500
loop_
_publ_author_name
Kharisun
'Taylor, M. R.'
'Bevan, D. J. M.'
'Pring, A.'
_publ_section_title
;
 The crystal structure of carminite:
 refinement and bond valence calculations
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              805
_journal_page_last               811
_journal_paper_doi               10.1180/minmag.1996.060.402.11
_journal_volume                  60
_journal_year                    1996
_chemical_compound_source        'Broken Hill, NSW, Australia'
_chemical_formula_sum            'As2 Fe2 H2 O10 Pb'
_chemical_name_mineral           Carminite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.591
_cell_length_b                   7.580
_cell_length_c                   12.285
_cell_volume                     1544.959
_database_code_amcsd             0014520
_exptl_crystal_density_diffrn    5.423
_cod_original_formula_sum        'Pb Fe2 As2 O10 H2'
_cod_database_code               9009500
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2-x,1/2-y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.00000 0.00000 0.25000 0.01450
Pb2 0.25000 0.75000 0.00000 0.01150
Fe 0.37751 0.13000 0.13516 0.00880
As1 0.04286 0.73840 0.00000 0.00700
As2 0.21189 0.00000 0.25000 0.00540
O1 0.01720 0.24690 0.11140 0.00900
O2 0.09230 0.54010 0.00000 0.01100
O3 0.11210 -0.10410 0.00000 0.01300
O4 0.15120 0.17580 0.24150 0.01300
O5 0.27230 -0.00340 0.13900 0.00870
O-H6 0.16900 0.23870 0.00000 0.00600
O-H7 0.42220 0.00000 0.25000 0.01100