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#$Date: 2015-10-10 00:50:05 +0200 (Sat, 10 Oct 2015) $
#$Revision: 163747 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/61/1536142.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_1536142
loop_
_publ_author_name
'Voroshilov, Yu.V.'
'Potorii, M.V.'
'Gebesh, V.Yu.'
_publ_section_title
;
 Phase equilibria in In-P-Se system and crystal structure of beta - In4
 (P2 Se6)3
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              2495
_journal_page_last               2498
_journal_volume                  27
_journal_year                    1991
_chemical_formula_sum            'In4 P6 Se18'
_chemical_name_systematic        'In4 (P2 Se6)3'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.362
_cell_length_b                   6.362
_cell_length_c                   19.929
_cell_volume                     698.560
_citation_journal_id_ASTM        IVNMAW
_cod_data_source_file            Voroshilov_IVNMAW_1991_1230.cif
_cod_data_source_block           In4P6Se18
_cod_original_cell_volume        698.5596
_cod_database_code               1536142
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,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
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
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 0.6468 0.9646 0.9204 1 0.0
In2 In+3 0 0 0.8305 0.666 0.0
In1 In+3 0 0 0.1671 0.666 0.0
P1 P+4 0 0 0.4183 1 0.0
Se1 Se-2 0.3507 0.0367 0.0796 1 0.0
P2 P+4 0 0 0.584 1 0.0
