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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/70/1527011.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_1527011
loop_
_publ_author_name
'Yang, Y.-T.'
'Ibers, J.A.'
_publ_section_title
;
 Accidental silicon-containing compounds: crystal structures of La3 Al0.44
 Si0.93 S7, Ba Sm4 (Si O4)3 Se, and monoclinic and orthorhombic Ln2 (Si
 O4) Te (Ln = Nd and Sm)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              433
_journal_page_last               440
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'Ba O12 Se Si3 Sm4'
_chemical_name_systematic        'Ba Sm4 (Si O4)3 Se'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.869
_cell_length_b                   9.869
_cell_length_c                   6.851
_cell_volume                     577.871
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Yang_JSSCBI_2000_67.cif
_cod_data_source_block           Ba1O12Se1Si3Sm4
_cod_original_formula_sum        'Ba1 O12 Se1 Si3 Sm4'
_cod_database_code               1527011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
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
O3 O-2 0.5053 0.1528 0.25 1 0.0
Sm2 Sm+3 0.24833 0.25535 0.25 1 0.0
Si1 Si+4 0.0339 0.4152 0.25 1 0.0
O2 O-2 0.1361 0.6079 0.25 1 0.0
Sm1 Sm+3 0.6667 0.3333 0.00341 0.5 0.0
O1 O-2 0.0955 0.3656 0.059 1 0.0
Se1 Se-2 0 0 0 1 0.0
Ba1 Ba+2 0.6667 0.3333 0.00341 0.5 0.0
