#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/46/1534648.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_1534648
loop_
_publ_author_name
'Gomez da Costa, P.'
'Dandrea, R.G.'
'Wallis, R.F.'
'Balkanski, M.'
_publ_section_title
;
 First-principles study of the electronic structure of gamma-InSe and
 beta-InSe
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              14135
_journal_page_last               14141
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'In Se'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4
_cell_length_b                   4
_cell_length_c                   24.95
_cell_volume                     345.717
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            GomezdaCosta_PRBMDO_1993_1882.cif
_cod_data_source_block           In1Se1
_cod_original_cell_volume        345.7173
_cod_original_formula_sum        'In1 Se1'
_cod_database_code               1534648
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Se2 Se-2 0 0 0.6155 1 0.0
In1 In+2 0 0 0 1 0.0
Se1 Se-2 0 0 0.83 1 0.0
In2 In+2 0 0 0.1122 1 0.0
