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Closed Martin Deimel requested to merge github/fork/tsuyama1990/test_for_tt into master
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examples/FePt.cif 0 → 100644
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#------------------------------------------------------------------------------
 
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
 
#$Revision: 211196 $
 
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/08/1540807.cif $
 
#------------------------------------------------------------------------------
 
#
 
# This file is available in the Crystallography Open Database (COD),
 
# http://www.crystallography.net/
 
#
 
# All data on this site have been placed in the public domain by the
 
# contributors.
 
#
 
data_1540807
 
loop_
 
_publ_author_name
 
'Yuasa, S.'
 
'Miyajima, H.'
 
'Otani, Y.'
 
_publ_section_title
 
;
 
Magneto-volume and tetragonal elongation effects on magnetic phase
 
transitions of body-centered tetragonal Fe Rh1-x Ptx
 
;
 
_journal_name_full 'Journal of the Physical Society of Japan'
 
_journal_page_first 3129
 
_journal_page_last 3144
 
_journal_volume 63
 
_journal_year 1994
 
_chemical_formula_sum 'Fe Pt'
 
_space_group_IT_number 123
 
_symmetry_space_group_name_Hall '-P 4 2'
 
_symmetry_space_group_name_H-M 'P 4/m m m'
 
_cell_angle_alpha 90
 
_cell_angle_beta 90
 
_cell_angle_gamma 90
 
_cell_formula_units_Z 2
 
_cell_length_a 3.849
 
_cell_length_b 3.849
 
_cell_length_c 3.7
 
_cell_volume 54.815
 
_citation_journal_id_ASTM JUPSAU
 
_cod_data_source_file Yuasa_JUPSAU_1994_1113.cif
 
_cod_data_source_block Fe1Pt1
 
_cod_original_cell_volume 54.81476
 
_cod_original_formula_sum 'Fe1 Pt1'
 
_cod_database_code 1540807
 
loop_
 
_symmetry_equiv_pos_as_xyz
 
x,y,z
 
-y,x,z
 
-x,-y,z
 
y,-x,z
 
x,-y,-z
 
y,x,-z
 
-x,y,-z
 
-y,-x,-z
 
-x,-y,-z
 
y,-x,-z
 
x,y,-z
 
-y,x,-z
 
-x,y,z
 
-y,-x,z
 
x,-y,z
 
y,x,z
 
loop_
 
_atom_site_label
 
_atom_site_type_symbol
 
_atom_site_fract_x
 
_atom_site_fract_y
 
_atom_site_fract_z
 
_atom_site_occupancy
 
_atom_site_U_iso_or_equiv
 
Fe1 Fe 0 0.5 0.5 1 0.0
 
Pt1 Pt 0 0 0 1 0.0
 
Pt2 Pt 0.5 0.5 0 1 0.0
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