#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/78/9017845.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_9017845
loop_
_publ_author_name
'Sinha, K. P.'
'Sinha, A. P. B.'
_publ_section_title
;
 Ein Fehlstellenuberstruktur - Modell fur gamma-Fe2O3
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              228
_journal_page_last               232
_journal_volume                  293
_journal_year                    1957
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe21 H O33'
_chemical_name_mineral           Maghemite
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.35
_cell_length_b                   8.35
_cell_length_c                   8.35
_cell_volume                     582.183
_database_code_amcsd             0020515
_exptl_crystal_density_diffrn    4.854
_cod_data_source_file            inputs/fixed/downloads/20/20547.cif
_cod_data_source_block           20547
_cod_original_formula_sum        'Fe21 O33 H'
_cod_database_code               9017845
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.00000 0.00000 1.00000 Fe 0
Fe2 0.50000 0.50000 0.50000 1.00000 Fe 0
Fe3 0.00000 0.50000 0.50000 1.00000 Fe 0
Fe4 0.25000 0.25000 0.25000 1.00000 Fe 0
Fe5 0.12500 0.12500 0.62500 1.00000 Fe 0
O1 0.37500 0.37500 0.37500 1.00000 O 0
O2 0.87500 0.87500 0.87500 1.00000 O 0
O3 0.87500 0.87500 0.37500 1.00000 O 0
O4 0.37500 0.37500 0.87500 1.00000 O 0
O-H1 0.62500 0.62500 0.62500 0.25000 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:48+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020515
