#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017092.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_9017092
loop_
_publ_author_name
'Ballaran, T. B.'
'Uenver-Thiele L'
'Woodland, A. B.'
_publ_section_title
;
 Complete substitution of Fe2+ by Mg in Fe4O5: The crystal structure of the
 Mg2Fe2O5 end-member
;
_journal_name_full               'American Mineralogist'
_journal_page_first              628
_journal_page_last               632
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2.017 Mg1.983 O5'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.8889
_cell_length_b                   9.7282
_cell_length_c                   12.5523
_cell_formula_units_Z            4
_cell_volume                     352.767
_database_code_amcsd             0020340
_exptl_crystal_density_diffrn    4.534
_cod_data_source_file            inputs/fixed/downloads/05/05813.cif
_cod_data_source_block           05813
_cod_original_formula_sum        '(Fe2.017 Mg1.983) O5'
_cod_database_code               9017092
_amcsd_formula_title             Fe2Mg2O5
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,z
1/2-x,1/2+y,z
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,-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_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.00000 0.00000 0.00000 0.46730 0.00760
Mg1 0.00000 0.00000 0.00000 0.53270 0.00760
Fe2 0.00000 0.26240 0.11458 0.70410 0.00876
Mg2 0.00000 0.26240 0.11458 0.29590 0.00876
Fe3 0.00000 0.51220 0.25000 0.14110 0.01540
Mg3 0.00000 0.51220 0.25000 0.85890 0.01540
O1 0.00000 0.16210 0.25000 1.00000 0.01150
O2 0.00000 0.36030 0.54576 1.00000 0.01210
O3 0.00000 0.09580 0.64403 1.00000 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020340
