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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/4/03/16/4031659.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_4031659
loop_
_publ_author_name
'Huan, G.'
'Greenblatt, M.'
'Croft, M.'
_publ_section_title
;
 New ternary transition metal chalcogenides A M2 X2 (A= K, Rb, Cs; M= Co;
 A= K, M= Ni; X= S, Se): magnetically ordered metals with the
 ThCr2Si2-type structure
;
_journal_name_full
'European Journal of Solid State Inorganic Chemistry'
_journal_page_first              193
_journal_page_last               220
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'K Ni2 Se2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.904
_cell_length_b                   3.904
_cell_length_c                   13.443
_cell_volume                     204.888
_citation_journal_id_ASTM        EJSCE5
_cod_data_source_file            Huan_EJSCE5_1989_374.cif
_cod_data_source_block           K1Ni2Se2
_cod_original_cell_volume        204.8877
_cod_original_formula_sum        'K1 Ni2 Se2'
_cod_database_code               4031659
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
Se1 Se-2 0 0 0.36 1 0.0
K1 K+1 0 0 0 1 0.0
Ni1 Ni+1 0 0.5 0.25 1 0.0
