#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015040.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_9015040
loop_
_publ_author_name
'Mills, S. J.'
'Hager, S. L.'
'Leverett, P.'
'Williams, P. A.'
'Raudsepp, M.'
_publ_section_title
;
 The structure of H3O+ - exchanged pharmacosiderite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              487
_journal_page_last               492
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Cornwall, England'
_chemical_formula_sum            'As3 Fe4 O21'
_chemical_name_mineral           Pharmacosiderite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.980
_cell_length_b                   7.980
_cell_length_c                   7.980
_cell_volume                     508.170
_database_code_amcsd             0014604
_exptl_crystal_density_diffrn    2.562
_[local]_cod_chemical_formula_sum_orig 'Fe4 As3 O21'
_cod_database_code               9015040
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
x,-z,-y
z,-y,-x
y,-x,-z
x,z,y
z,y,x
y,x,z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
-x,z,-y
-z,y,-x
-y,x,-z
-x,-z,y
-z,-y,x
-y,-x,z
z,x,y
y,z,x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.01500 0.01500 0.01500 -0.00200 -0.00200 -0.00200
As 0.01200 0.02900 0.02900 0.00000 0.00000 0.00000
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
Fe 0.14290 0.14290 0.14290 1.00000 0.01500
As 0.50000 0.00000 0.00000 1.00000 0.02300
O1 0.12300 0.12300 0.38290 1.00000 0.02500
O2 0.88680 0.88680 0.88680 1.00000 0.01300
O3 0.50000 0.06900 0.50000 0.50000 0.05700
O4 0.69400 0.69400 0.69400 0.50000 0.04800