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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011454
loop_
_publ_author_name
'Nishi, F.'
'Takeuchi, Y.'
_publ_section_title
;
 The rhombohedral structure of tricalcium silicate at 1200 C
 Sample: T = 1200 C
 Note: cannot reconcile reported structure with reported bond lengths
;
_journal_issue                   1-4
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              197
_journal_page_last               212
_journal_paper_doi               10.1524/zkri.1984.168.1-4.197
_journal_volume                  168
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 O4.987 Si'
_chemical_name_mineral           Hatrurite
_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_length_a                   7.135
_cell_length_b                   7.135
_cell_length_c                   25.586
_cell_formula_units_Z            9
_cell_volume                     1128.031
_database_code_amcsd             0010872
_diffrn_ambient_temperature      1473.15
_exptl_crystal_density_diffrn    3.022
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29
;
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ca3 Si O4.987'
_cod_database_code               9011454
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Ca1 Ca 0.48800 -0.48800 -0.00100 1.00000 0.07346
Ca2 Ca 0.82600 -0.82600 0.11100 1.00000 0.09246
Ca3 Ca 0.50900 -0.50900 0.22500 1.00000 0.05066
Si1 Si 0.00000 0.00000 0.00000 1.00000 0.03040
Si2 Si 0.00000 0.00000 0.21300 1.00000 0.06966
Si3 Si 0.00000 0.00000 0.78400 1.00000 0.03800
O1 O 0.00000 0.00000 0.38500 1.00000 0.03800
O2 O 0.00000 0.00000 0.50400 1.00000 0.16465
O3 O 0.00000 0.00000 0.62700 1.00000 0.01267
OU14 O 0.05700 -0.05700 0.05700 0.33333 0.45595
OU15 O -0.13000 0.13000 0.00700 0.33333 0.13932
OU16 O 0.22300 0.14800 -0.03200 0.33333 0.13932
OU24 O 0.01600 -0.01600 0.27600 0.10000 0.01267
OU25 O -0.12800 0.12800 0.19900 0.10000 0.01267
OU26 O 0.24100 0.13000 0.18800 0.10000 0.01267
OD21 O 0.03200 -0.03200 0.15200 0.23000 0.01267
OD22 O -0.13100 0.13100 0.21900 0.23000 0.01267
OD23 O 0.23400 0.13700 0.24100 0.23000 0.01267
OU34 O -0.03200 0.03200 0.84500 0.33333 0.06333
OU35 O 0.13100 -0.13100 0.77800 0.33333 0.27863
OU36 O 0.13700 0.23400 0.75600 0.33333 0.27863
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010872
