#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/03/1540320.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_1540320
loop_
_publ_author_name
'Lu, Y.-J.'
'Ibers, J.A.'
_publ_section_title
;
 Synthesis and characterization of the new quaternary two-dimensional
 materials K Cu2 Nb Q4 (Q= Se, S)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              381
_journal_page_last               385
_journal_volume                  94
_journal_year                    1991
_chemical_formula_sum            'Cu2 K Nb Se4'
_space_group_IT_number           40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.645
_cell_length_b                   18.791
_cell_length_c                   5.663
_cell_volume                     813.531
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Lu_JSSCBI_1991_625.cif
_cod_data_source_block           Cu2K1Nb1Se4
_cod_original_cell_volume        813.5307
_cod_original_formula_sum        'Cu2 K1 Nb1 Se4'
_cod_database_code               1540320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x+1/2,y,z
x+1/2,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-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
Nb1 Nb 0.25 0.110988 0.49981 1 0.0
Cu1 Cu 0 0 0.47897 1 0.0
Se1 Se 0.25 0.003682 0.74619 1 0.0
K1 K 0.25 0.31714 0.2465 1 0.0
Se2 Se 0.25 0.21352 0.7502 1 0.0
Cu2 Cu 0.25 0.10775 0 1 0.0
Se3 Se 0.99239 0.109231 0.25068 1 0.0
