#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/13/1521371.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_1521371
loop_
_publ_author_name
'Kaplan, L.'
'Leitus, G.'
'Lyakhovitskaya, V.'
'Frolow, F.'
'Hallak, H.'
'Kvick, A.'
'Cahen, D.'
_publ_section_title
;
 Synchrotron X-ray diffraction evidence for native defects in the
 photovoltaic semiconductor Cu In Se2
;
_journal_issue                   5
_journal_name_full               'Advanced Materials'
_journal_page_first              366
_journal_page_last               370
_journal_paper_doi
10.1002/(SICI)1521-4095(200003)12:5<366::AID-ADMA366>3.0.CO;2-9
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Cu0.978 In Se1.988'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7955
_cell_length_b                   5.7955
_cell_length_c                   11.6464
_cell_volume                     391.177
_citation_journal_id_ASTM        ADVMEW
_cod_data_source_file            Kaplan_ADVMEW_2000_938.cif
_cod_data_source_block           Cu0.978In1Se1.988
_cod_original_cell_volume        391.1772
_cod_original_formula_sum        'Cu0.978 In1 Se1.988'
_cod_database_code               1521371
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y+1/2,-z+1/4
-y+1/2,-x,z+3/4
-x,y+1/2,-z+1/4
y+1/2,x,z+3/4
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,-z+3/4
-y+1,-x+1/2,z+5/4
-x+1/2,y+1,-z+3/4
y+1,x+1/2,z+5/4
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
Cu1 Cu+1 0 0 0 0.9776 0.0
In1 In+3 0 0 0.5 1 0.0
Se1 Se-2 0.22705 0.25 0.125 0.994 0.0
