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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/43/4344387.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_4344387
loop_
_publ_author_name
'Lu, Y.-J.'
'Ibers, J.A.'
_publ_section_title
;
 Synthesis and characterization of the new quaternary one-dimensional
 chain materials K2 Cu Nb Se4 and K3 Cu Nb2 Se12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3317
_journal_page_last               3320
_journal_volume                  30
_journal_year                    1991
_chemical_formula_sum            'Cu K3 Nb2 Se12'
_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                 146.56
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.334
_cell_length_b                   13.39
_cell_length_c                   17.165
_cell_volume                     1942.144
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Lu_INOCAJ_1991_616.cif
_cod_data_source_block           Cu1K3Nb2Se12
_cod_original_formula_sum        'Cu1 K3 Nb2 Se12'
_cod_database_code               4344387
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
Se6 Se 0.14345 0.39475 0.97242 1 0.0
K2 K 0.73009 0.58519 0.73871 1 0.0
Se4 Se 0.50017 0.38481 0.99178 1 0.0
Se10 Se 0.89167 0.43395 0.73108 1 0.0
Nb2 Nb 0.28865 0.22252 0.01476 1 0.0
Se3 Se 0.16688 0.28157 0.79576 1 0.0
Se2 Se 0.41909 0.0658 0.08187 1 0.0
Se7 Se 0.15244 0.15837 0.04949 1 0.0
Se5 Se 0.86805 0.33975 0.93241 1 0.0
Se11 Se 0.6273 0.27123 0.56119 1 0.0
K3 K 0.64601 0.08607 0.42128 1 0.0
Se9 Se 0.50024 0.35819 0.13847 1 0.0
K1 K 0.83315 0.10252 0.99347 1 0.0
Nb1 Nb 0.91125 0.27801 0.83462 1 0.0
Cu1 Cu 0.60977 0.31098 0.68784 1 0.0
Se12 Se 0.89369 0.08724 0.83404 1 0.0
Se8 Se 0.00363 0.18256 0.75694 1 0.0
Se1 Se 0.44947 0.29236 0.24878 1 0.0
