#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012227.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_9012227
loop_
_publ_author_name
'Rouse, R. C.'
'Dunn, P. J.'
'Peacor, D. R.'
'Wang, L.'
_publ_section_title
;
 Structural studies of the natural antimonian pyrochlores I. Mixed valency,
 cation site splitting, and symmetry reduction in lewisite
 Sample: F-43m refinement
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              562
_journal_page_last               569
_journal_paper_doi               10.1006/jssc.1998.8019
_journal_volume                  141
_journal_year                    1998
_chemical_compound_source
'cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum
'Al0.06 Ca1.04 Fe0.19 H0.91 Mn0.07 Na0.01 O6.91 Sb1.64 Ti0.76'
_chemical_name_mineral           Lewisite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.277
_cell_length_b                   10.277
_cell_length_c                   10.277
_cell_volume                     1085.423
_database_code_amcsd             0013953
_exptl_crystal_density_diffrn    4.963
_cod_original_formula_sum
'Ca1.04 Mn.07 Na.01 Sb1.64 Ti.76 Fe.19 Al.06 O6.91 H.91'
_cod_database_code               9012227
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
z,-y,-x
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,z,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
z,y,x
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
y,x,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
-z,-x,y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-y,-z,x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,z,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-z,y,-x
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-y,x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,-z,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-z,-y,x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-y,-x,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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
CaA 0.87200 0.87200 0.87200 0.52000 0.00775
MnA 0.87200 0.87200 0.87200 0.03500 0.00775
NaA 0.87200 0.87200 0.87200 0.00500 0.00775
Sb3+A* 0.89180 0.89180 0.84150 0.10830 0.02913
Sb5+B 0.37522 0.37522 0.37522 0.49500 0.00424
TiB 0.37522 0.37522 0.37522 0.38000 0.00424
FeB 0.37522 0.37522 0.37522 0.09500 0.00424
AlB 0.37522 0.37522 0.37522 0.03000 0.00424
O1a 0.30460 0.00000 0.00000 1.00000 0.01963
O1b 0.45120 0.25000 0.25000 1.00000 0.00583
O-H2a 0.75000 0.75000 0.75000 0.91000 0.04217
O-H2b 0.00000 0.00000 0.00000 0.91000 0.03850
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'Sb3+A'' -> 'Sb3+A*'
'OH2a' -> 'O-H2a'
'OH2b' -> 'O-H2b'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013953
