#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/37/1523757.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_1523757
loop_
_publ_author_name
'Gronvold, F.'
_publ_section_title
;
 Heat capacities and thermodynamic properties of the Ni1-x Se phase from
 298-1050 K
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              1036
_journal_page_last               1050
_journal_volume                  24
_journal_year                    1970
_chemical_formula_sum            'Ni0.95 Se'
_chemical_name_systematic        'Ni.95 Se'
_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            2
_cell_length_a                   3.652
_cell_length_b                   3.652
_cell_length_c                   5.347
_cell_volume                     61.759
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Gronvold_ACSAA4_1970_1483.cif
_cod_data_source_block           Ni0.95Se1
_cod_original_cell_volume        61.7593
_cod_original_formula_sum        'Ni0.95 Se1'
_cod_database_code               1523757
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+2 0 0 0 0.95 0.0
Se1 Se-2 0.3333 0.6667 0.25 1 0.0
