#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/71/2107161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107161
loop_
_publ_author_name
'Schmitz, D.'
_publ_section_title
;
 Vergleich der Kristallstrukturen von (N H4)3 Zn Cl5 und Ba3 Si S5
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              518
_journal_page_last               525
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Ba3 S5 Si'
_chemical_name_systematic        'Ba3 Si S5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.121
_cell_length_b                   9.527
_cell_length_c                   8.553
_cell_volume                     987.673
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Schmitz_ACBCAR_1981_1286.cif
_cod_data_source_block           Ba3S5Si1
_cod_original_cell_volume        987.6729
_cod_original_formula_sum        'Ba3 S5 Si1'
_cod_database_code               2107161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,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
S1 S-2 0.9388 0.9401 0.3127 1 0.0
Si1 Si+4 0.6003 0.25 0.6918 1 0.0
S4 S-2 0.7764 0.25 0.6431 1 0.0
Ba1 Ba+2 0.6759 0.5193 0.4165 1 0.0
S3 S-2 0.7312 0.25 0.1785 1 0.0
Ba2 Ba+2 0.9754 0.25 0.3988 1 0.0
S2 S-2 0.5066 0.25 0.477 1 0.0
