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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/1/53/25/1532582.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_1532582
loop_
_publ_author_name
'Ijjaali, I.'
'Mitchell, K.'
'Ibers, J.A.'
_publ_section_title
;
 Preparation and structure of the light rare-earth copper selenides Ln Cu
 Se2 (Ln = La, Ce, Pr, Nd, Sm)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              760
_journal_page_last               764
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Cu Nd Se2'
_chemical_name_systematic        'Nd Cu Se2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.31
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7149
_cell_length_b                   7.4452
_cell_length_c                   7.1192
_cell_volume                     353.023
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Ijjaali_JSSCBI_2004_1869.cif
_cod_data_source_block           Cu1Nd1Se2
_cod_original_cell_volume        353.0229
_cod_original_formula_sum        'Cu1 Nd1 Se2'
_cod_database_code               1532582
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Se2 Se-2 0.5803 0.27443 -0.00029 1 0.0
Se1 Se-2 0.0974 0.38968 0.28011 1 0.0
Nd1 Nd+3 0.30675 0.04791 0.19867 1 0.0
Cu1 Cu+1 0.074 0.6609 0.0508 1 0.0
