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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/8/10/40/8104059.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_8104059
loop_
_publ_author_name
'Walther, R.'
'Deiseroth, H.J.'
_publ_section_title
;
 Redetermination of the crystal structure of hexaindium heptaselenide, In6
 Se7
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              359
_journal_page_last               359
_journal_volume                  210
_journal_year                    1995
_chemical_formula_sum            'In6 Se7'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.92
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.433
_cell_length_b                   4.064
_cell_length_c                   17.663
_cell_volume                     664.863
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Walther_ZEKRDZ_1995_1842.cif
_cod_data_source_block           In6Se7
_cod_original_cell_volume        664.8628
_cod_database_code               8104059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,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
Se6 Se-2 0.9706 0.25 0.4072 1 0.0
Se2 Se-2 0.3773 0.25 0.6591 0.99 0.0
In1 In+2 0.4327 0.25 0.87581 1.01 0.0
In6 In+2 0.8529 0.25 0.04719 1 0.0
Se7 Se-2 0.6698 0.25 0.5328 0.99 0.0
Se5 Se-2 0.7447 0.25 0.1794 1 0.0
In2 In+2 0.6793 0.25 0.81286 1 0.0
Se4 Se-2 0.9432 0.25 0.9078 1.01 0.0
In4 In+2 0.1704 0.25 0.53376 0.99 0.0
In3 In+2 0.4855 0.25 0.39523 1 0.0
In5 In+2 0.0258 0.25 0.7282 0.97 0.0
Se1 Se-2 0.3368 0.25 0.0068 1.01 0.0
Se3 Se-2 0.2604 0.25 0.2733 1 0.0
