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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/10/1541095.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_1541095
loop_
_publ_author_name
'Paulus, W.'
'Wiegers, G.A.'
'Meetsma, A.'
'van Smaalen, S.'
'de Boer, J.L.'
_publ_section_title
;
 The structure of Cu0.38 Nb Se2a An orthorhombic superstructure of a
 hexagonal basic structure occurring in three orientation variants
;
_journal_name_full
'Physica Status Solidi, Sectio A: Applied Research'
_journal_page_first              91
_journal_page_last               98
_journal_volume                  114
_journal_year                    1989
_chemical_formula_sum            'Cu1.6 Nb4 Se8'
_chemical_name_systematic        '(Cu2 Nb5 Se10)0.8'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.51
_cell_length_b                   3.474
_cell_length_c                   6.018
_cell_volume                     282.447
_citation_journal_id_ASTM        PSSABA
_cod_data_source_file            Paulus_PSSABA_1989_564.cif
_cod_data_source_block           Cu1.6Nb4Se8
_cod_original_cell_volume        282.4473
_cod_original_sg_symbol_Hall     '-P 2ab 2a (x-1/4,y-1/4,z)'
_cod_database_code               1541095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x,y,z
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
Nb2 Nb 0 0.5 0.0697 1 0.0
Se2 Se 0.6192 0 0.3375 1 0.0
Se1 Se 0.1264 0 0.8288 1 0.0
Cu1 Cu 0.2152 0 0.5835 0.38 0.0
Nb1 Nb 0 0 0.5977 1 0.0
