#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/43/8104367.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_8104367
loop_
_publ_author_name
'Nishi, F.'
'Takeuchi, Y.'
_publ_section_title
;
 The rhombohedral structure of tricalcium silicate at 1200 degrees C
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              197
_journal_page_last               212
_journal_volume                  168
_journal_year                    1984
_chemical_formula_sum            'Ca3 O5 Si'
_chemical_name_systematic        'Ca3 (Si O4) O'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   7.135
_cell_length_b                   7.135
_cell_length_c                   25.586
_cell_volume                     1128.031
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Nishi_ZEKRDZ_1984_1948.cif
_cod_data_source_block           Ca3O5Si1
_cod_original_formula_sum        'Ca3 O5 Si1'
_cod_database_code               8104367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Ca1 Ca+2 0.488 -0.488 0.001 1 0.0
O4 O-2 0.057 -0.057 -0.057 0.3333 0.0
O11 O-2 -0.131 0.131 -0.219 0.23 0.0
O1 O-2 0 0 -0.385 1 0.0
O7 O-2 0.016 -0.016 -0.276 0.1 0.0
O15 O-2 0.137 0.234 -0.756 0.3333 0.0
O13 O-2 -0.032 0.032 -0.845 0.3333 0.0
O8 O-2 -0.128 0.128 -0.199 0.1 0.0
O5 O-2 -0.13 0.13 -0.007 0.3333 0.0
Ca3 Ca+2 0.509 -0.509 -0.225 1 0.0
O2 O-2 0 0 -0.504 1 0.0
Si2 Si+4 0 0 -0.213 1 0.0
O10 O-2 0.032 -0.032 -0.152 0.23 0.0
O14 O-2 0.131 -0.131 -0.778 0.3333 0.0
O6 O-2 0.223 0.148 0.032 0.3333 0.0
O3 O-2 0 0 -0.627 1 0.0
Si3 Si+4 0 0 -0.784 1 0.0
Si1 Si+4 0 0 0 1 0.0
O12 O-2 0.234 0.137 -0.241 0.23 0.0
Ca2 Ca+2 0.826 -0.826 -0.111 1 0.0
O9 O-2 0.241 0.13 -0.188 0.1 0.0
