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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/1/54/01/1540145.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_1540145
loop_
_publ_author_name
'Il'inets, A.M.'
'Bikbau, M.Ya.'
_publ_section_title
;
 Crystal structure of high-temperature alpha-modification of dicalcium
 silicate
;
_journal_name_full               Kristallografiya
_journal_page_first              1123
_journal_page_last               1126
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Ba Ca O4 Si'
_chemical_name_systematic        'Ca Ba (Si O4)'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   11.0189
_cell_length_b                   11.0189
_cell_length_c                   7.0164
_cell_volume                     737.771
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Ilinets_KRISAJ_1989_1897.cif
_cod_data_source_block           Ba1Ca1O4Si1
_cod_original_cell_volume        737.7708
_cod_original_formula_sum        'Ba1 Ca1 O4 Si1'
_cod_database_code               1540145
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
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,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
Si1 Si+4 0.3333 0.6667 0.061 1 0.0
O4 O-2 0.417 0.092 0.094 1 0.0
O3 O-2 0.17 0.085 0.052 1 0.0
Ba1 Ba+2 0.6667 0.3333 0.1172 1 0.0
Ca2 Ca+2 0 0 0.283 1 0.0
Ca1 Ca+2 0.4826 -0.4826 0.288 1 0.0
O5 O-2 0.392 0.196 0.794 1 0.0
O2 O-2 0.3333 0.6667 0.286 1 0.0
Ba2 Ba+2 0.336 0.168 0.4714 1 0.0
O1 O-2 0.593 -0.593 0.449 1 0.0
Si2 Si+4 0.3356 0.1678 0.0132 1 0.0
