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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004961.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_9004961
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 The structure of spurrite, tilleyite and scawtite,
 and relationships to other silicate-carbonate minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1489
_journal_page_last               1500
_journal_paper_doi               10.2113/gscanmin.43.5.1489
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        'Cornet Hill, Apuseni Mountains, Romania'
_chemical_formula_sum            'C Ca5 O11 Si2'
_chemical_name_mineral           Spurrite
_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                 101.27
_cell_angle_gamma                90
_cell_length_a                   10.484
_cell_length_b                   6.712
_cell_length_c                   14.156
_cell_formula_units_Z            4
_cell_volume                     976.930
_database_code_amcsd             0006059
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum        'Ca5 Si2 C O11'
_cod_database_code               9004961
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 0.14005 0.66295 0.07182 0.01010
Ca2 0.03225 0.24170 0.61152 0.01140
Ca3 0.23999 0.05991 0.45584 0.00920
Ca4 0.04556 0.99104 0.83065 0.00860
Ca5 0.13164 0.50700 0.82619 0.00840
Si1 0.13420 0.22410 0.05667 0.00650
Si2 0.02636 0.74940 0.60459 0.00620
C 0.18910 0.69900 0.28040 0.00900
O1 0.12350 0.24165 0.94040 0.01070
O2 0.14010 0.99730 0.09700 0.00970
O3 0.00790 0.33720 0.08360 0.01110
O4 0.26710 0.33260 0.10780 0.01420
O5 0.88430 0.15300 0.46620 0.01060
O6 0.89070 0.43050 0.33460 0.01050
O7 0.02270 0.07740 0.33000 0.01090
O8 0.10060 0.33830 0.46900 0.01010
O9 0.28580 0.69660 0.23540 0.01110
O10 0.07130 0.68990 0.23040 0.01130
O11 0.20880 0.71830 0.37100 0.01350
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006059
