#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/32/9013281.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_9013281
loop_
_publ_author_name
'Yamanaka, T.'
'Uchida, A.'
'Nakamoto, Y.'
_publ_section_title
;
 Structural transition of post-spinel phases CaMn2O4, CaFe2O4, and CaTi2O4
 under high pressures up to 80 GPa
 Note: Pressure = 63.3 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1874
_journal_page_last               1881
_journal_paper_doi               10.2138/am.2008.2934
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaFe2O4
_chemical_formula_sum            'Ca Fe2 O4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.376
_cell_length_b                   9.551
_cell_length_c                   8.353
_cell_formula_units_Z            12
_cell_volume                     668.233
_database_code_amcsd             0004768
_diffrn_ambient_pressure         6.33e+07
_exptl_crystal_density_diffrn    6.434
_cod_database_code               9013281
_amcsd_formula_title             CaFe2O4
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.78000 0.33200 0.25000
Ca2 0.71500 0.85100 0.08500
Fe1 0.39700 0.39000 0.25000
Fe2 0.40300 0.89800 0.25000
Fe3 0.56700 0.61400 0.08700
Fe4 0.08700 0.39500 0.08200
O1 0.20800 0.83800 0.25000
O2 0.13600 0.53400 0.25000
O3 0.49400 0.22700 0.25000
O4 0.41000 0.57400 0.25000
O5 0.78700 0.16000 0.07300
O6 0.88500 0.47700 0.08300
O7 0.48500 0.77900 0.09000
O8 0.08500 0.07800 0.11600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004768
