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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009853.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_9009853
loop_
_publ_author_name
'Heyding, R. D.'
'Murray, R. M.'
_publ_section_title
;Crystal structures of Cu1.8Se, Cu3Se2, alpha- and gamma-CuSe, CuSe2, and
 CuSe2II Note: low-pressure polymorph, marcasite structure
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              841
_journal_page_last               848
_journal_paper_doi               10.1139/v76-122
_journal_volume                  54
_journal_year                    1976
_chemical_formula_structural     CuSe2
_chemical_formula_sum            'Cu Se2'
_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_length_a                   5.005
_cell_length_b                   6.182
_cell_length_c                   3.740
_cell_formula_units_Z            2
_cell_volume                     115.719
_database_code_amcsd             0012161
_exptl_crystal_density_diffrn    6.356
_cod_database_code               9009853
_amcsd_formula_title             CuSe2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0.03926
Se 0.18400 0.38500 0.00000 0.02026
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012161
