#------------------------------------------------------------------------------
#$Date: 2015-10-13 18:34:38 +0200 (Tue, 13 Oct 2015) $
#$Revision: 167478 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/87/1538791.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_1538791
loop_
_publ_author_name
'Matoba, M.'
'Anzai, S.'
'Fujimori, A.'
_publ_section_title
;
 Thermal expansion, thermoelectric power, and XPS study of the
 nonmetal-metal transition in Ni1-x S1-y Sey
;
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              4230
_journal_page_last               4244
_journal_volume                  60
_journal_year                    1991
_chemical_formula_sum            'Ni2 S1.8 Se0.2'
_chemical_name_systematic        '(Ni10 S9 Se)0.2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.465
_cell_length_b                   3.465
_cell_length_c                   5.366
_cell_volume                     55.794
_citation_journal_id_ASTM        JUPSAU
_cod_data_source_file            Matoba_JUPSAU_1991_1006.cif
_cod_data_source_block           Ni2S1.8Se0.2
_cod_original_cell_volume        55.79404
_cod_database_code               1538791
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,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
Ni1 Ni 0.3333 0.6667 0.25 1 0.0
Se1 Se 0 0 0 0.12 0.0
S1 S 0 0 0 0.88 0.0
