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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/35/8103517.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_8103517
loop_
_publ_author_name
'Kohlmann, H.'
'Beck, H.P.'
_publ_section_title
;
 Pseudo-symmetry in the crystal structure of An2 X5 compounds (An = Th, U,
 Np; X = S, Se)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              341
_journal_page_last               345
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'Se5 Th2'
_chemical_name_systematic        'Th2 Se5'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9223
_cell_length_b                   7.9375
_cell_length_c                   10.7155
_cell_volume                     673.826
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Kohlmann_ZEKRDZ_1999_921.cif
_cod_data_source_block           Se5Th2
_cod_original_cell_volume        673.8255
_cod_original_sg_symbol_Hall     '-P 2n 2ab (-x,z,y)'
_cod_database_code               8103517
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y,-z+1/2
-x,-y+1/2,z
-x,-y,-z
x-1/2,-y-1/2,z-1/2
-x-1/2,y,z-1/2
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
Th1 Th+4 0.245 0.007 0.147 1 0.0
Se2 Se-1 0.1 0.872 0.888 1 0.0
Se1 Se-2 0.64 0.371 0.9 1 0.0
Se3 Se-2 0 0.25 0.755 1 0.0
