#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/11/4031165.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_4031165
loop_
_publ_author_name
'Fukuoka, H.'
'Yamanaka, S.'
'Ueno, K.'
_publ_section_title
;
 High-pressure synthesis and structure of a new silicon clathrate Ba24
 Si100
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              543
_journal_page_last               546
_journal_volume                  611
_journal_year                    2000
_chemical_formula_sum            'Ba24 Si100'
_space_group_IT_number           213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.0685
_cell_length_b                   14.0685
_cell_length_c                   14.0685
_cell_volume                     2784.475
_citation_journal_id_ASTM        JORCAI
_cod_data_source_file            Fukuoka_JORCAI_2000_1594.cif
_cod_data_source_block           Ba24Si100
_cod_database_code               4031165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x+1/2,-y+1/2,-z
y+3/4,x+1/4,-z+1/4
-x,y+1/2,-z+1/2
-y+3/4,-x+3/4,-z+3/4
z,x,y
-x+1/4,z+3/4,y+1/4
-z+1/2,-x,y+1/2
x+1/4,-z+1/4,y+3/4
z+1/2,-x+1/2,-y
x+3/4,z+1/4,-y+1/4
-z,x+1/2,-y+1/2
-x+3/4,-z+3/4,-y+3/4
y,z,x
y+1/2,-z+1/2,-x
z+3/4,y+1/4,-x+1/4
-y,z+1/2,-x+1/2
-z+3/4,-y+3/4,-x+3/4
-y+1/2,-z,x+1/2
z+1/4,-y+1/4,x+3/4
-z+1/4,y+3/4,x+1/4
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
Ba1 Ba 0.1887 0.1887 0.1887 1 0.0
Ba3 Ba 0.125 0.8072 0.0572 1 0.0
Si6 Si 0.3256 0.3256 0.3256 1 0.0
Si1 Si 0.0362 0.0362 0.0362 1 0.0
Si5 Si 0.4156 0.8605 0.0769 1 0.0
Ba2 Ba 0.875 0.875 0.875 1 0.0
Si3 Si 0.125 0.1696 0.4196 1 0.0
Si2 Si 0.2038 0.0427 0 1 0.0
Si4 Si 0.2387 0.9394 0.8752 1 0.0
