#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014528.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_9014528
loop_
_publ_author_name
'Errandonea, D.'
'Santamaría-Pérez D'
'Vegas, A.'
'Nuss, J.'
'Jansen, M.'
'Rodríguez-Hernández P'
'Muñoz, A.'
_publ_section_title
;
 Structural stability of Fe5Si3 and Ni2Si studied by high-pressure
 X-ray diffraction and ab initio total-energy calculations
;
_journal_name_full               'Physical Review B - Condensed Matter'
_journal_page_first              094113
_journal_page_last               1-094113-12
_journal_paper_doi               10.1103/PhysRevB.77.094113
_journal_volume                  77
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 Si'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.052
_cell_length_b                   4.052
_cell_length_c                   5.085
_cell_formula_units_Z            2
_cell_volume                     72.304
_database_code_amcsd             0019682
_exptl_crystal_density_diffrn    6.420
_cod_database_code               9014528
_amcsd_formula_title             Fe2Si
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.00000 0.00000 0.00000
Fe 0.00000 0.00000 0.50000
Fe3 0.33333 0.66667 0.78000
Si 0.33333 0.66667 0.28000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019682
