#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000114.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_9000114
loop_
_publ_author_name
'Finney, J. J.'
_publ_section_title
;
 The crystal structure of carminite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               13
_journal_volume                  48
_journal_year                    1963
_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                   16.595
_cell_length_b                   7.580
_cell_length_c                   12.295
_cell_volume                     1546.589
_database_code_amcsd             0000118
_exptl_crystal_density_diffrn    5.418
_cod_original_formula_sum        'Pb As2 Fe2 O10 H2'
_cod_database_code               9000114
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 0.00899
Pb2 0.25000 0.75000 0.00000 0.00456
As1 0.04270 0.74030 0.00000 0.02128
As2 0.21110 0.00000 0.25000 0.00887
Fe 0.37780 0.13090 0.13600 0.00507
O1 0.01820 0.24040 0.11530 0.01165
O2 0.09490 0.53170 0.00000 0.02837
O3 0.11360 -0.10550 0.00000 ?
O4 0.15250 0.17410 0.24110 0.01001
O5 0.27210 -0.01290 0.14500 0.00735
O-H1 0.16560 0.25890 0.00000 ?
O-H2 0.43030 0.00000 0.25000 0.01140