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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007429.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_9007429
loop_
_publ_author_name
'Smith, J. V.'
_publ_section_title
;
 The crystal structure of tilleyite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              9
_journal_page_last               18
_journal_paper_doi               10.1107/S0365110X53000028
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'C2 Ca5 O13 Si2'
_chemical_name_mineral           Tilleyite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.83
_cell_angle_gamma                90
_cell_length_a                   15.025
_cell_length_b                   10.269
_cell_length_c                   7.628
_cell_volume                     1132.302
_database_code_amcsd             0009150
_exptl_crystal_density_diffrn    2.866
_cod_original_formula_sum        'Ca5 Si2 C2 O13'
_cod_database_code               9007429
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00560 0.00000 0.75420 0.03040
Ca2 0.18100 0.21120 0.09780 0.03040
Ca3 0.18060 0.21120 0.61480 0.03040
Ca4 0.12800 0.58670 0.05200 0.03040
Ca5 0.13250 0.58670 0.55610 0.03040
Si1 0.20710 0.91530 0.15020 0.03040
Si2 0.20520 0.91530 0.57920 0.03040
C1 0.02970 0.29920 0.34700 0.03040
C2 0.02050 0.29920 0.82200 0.03040
O1 0.07700 0.20930 0.28600 0.03040
O2 0.06810 0.20930 0.75800 0.03040
O3 0.07130 0.36250 0.47900 0.03040
O4 0.05800 0.36250 0.95800 0.03040
O5 0.06220 0.67420 0.77240 0.03040
O6 0.06710 0.67420 0.30940 0.03040
O7 0.22950 0.77320 0.07000 0.03040
O8 0.22550 0.77320 0.61880 0.03040
O9 0.10500 0.97080 0.05750 0.03040
O10 0.10000 0.97080 0.53900 0.03040
O11 0.21760 0.52630 0.88000 0.03040
O12 0.22820 0.52630 0.34440 0.03040
O13 0.22060 0.91530 0.36790 0.03040