#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/99/1539929.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_1539929
loop_
_publ_author_name
'Weirich, T.E.'
_publ_section_title
;
 The crystal structure of Zr2 Se reinvestigated by electron
 crystallography and X-ray powder diffraction
;
_journal_name_full               Kristallografiya
_journal_page_first              445
_journal_page_last               455
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'Se Zr2'
_chemical_name_systematic        'Zr2 Se'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.5985
_cell_length_b                   15.7448
_cell_length_c                   3.61256
_cell_volume                     716.591
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Weirich_KRISAJ_2004_572.cif
_cod_data_source_block           Se1Zr2
_cod_original_cell_volume        716.5905
_cod_original_formula_sum        'Se1 Zr2'
_cod_database_code               1539929
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
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
Zr3 Zr 0.58537 0.07929 0 1 0.0
Zr2 Zr 0.08041 0.25396 0 1 0.0
Zr5 Zr 0.80091 0.20398 0 1 0.0
Zr6 Zr 0.87643 0.42267 0 1 0.0
Se3 Se 0.68331 0.34916 0 1 0.0
Zr1 Zr 0.15169 0.02288 0 1 0.0
Se2 Se 0.24568 0.42002 0 1 0.0
Zr4 Zr 0.46922 0.38994 0 1 0.0
Se1 Se 0.42149 0.20845 0 1 0.0
