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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/00/1530001.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_1530001
loop_
_publ_author_name
'Gleizes, A.'
'Revelli, J.'
'Ibers, J.A.'
_publ_section_title
;
 Structures of a semiconducting and a metallic phase in the Fe Y Zr Se2
 system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              363
_journal_page_last               372
_journal_volume                  17
_journal_year                    1976
_chemical_formula_sum            'Fe0.4 Se2 Zr'
_chemical_name_systematic        'Fe0.4 Zr Se2'
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.011
_cell_length_b                   6.011
_cell_length_c                   12.787
_cell_volume                     400.122
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Gleizes_JSSCBI_1976_44.cif
_cod_data_source_block           Fe0.4Se2Zr1
_cod_original_cell_volume        400.1223
_cod_original_formula_sum        'Fe0.4 Se2 Zr1'
_cod_database_code               1530001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-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
Se1 Se-2 0.6732 0.006 0.1302 1 0.0
Zr1 Zr+4 0.3333 0.6666 0.001 1 0.0
Zr2 Zr+4 0 0 0 1 0.0
Fe2 Fe 0 0 0.25 0.4 0.0
Fe1 Fe 0.3333 0.6666 0.25 0.79 0.0
