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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/9/00/49/9004962.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_9004962
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            '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                 105.17
_cell_angle_gamma                90
_cell_length_a                   15.082
_cell_length_b                   10.236
_cell_length_c                   7.572
_cell_formula_units_Z            4
_cell_volume                     1128.226
_database_code_amcsd             0006060
_exptl_crystal_density_diffrn    2.876
_cod_original_formula_sum        'Ca5 Si2 C2 O13'
_cod_database_code               9004962
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 0.00343 0.99395 0.75024 0.00896
Ca2 0.17682 0.21349 0.09115 0.00912
Ca3 0.18116 0.20649 0.60855 0.00882
Ca4 0.12417 0.58934 0.04534 0.00810
Ca5 0.13621 0.57880 0.55926 0.00905
Si1 0.20174 0.92086 0.13855 0.00603
Si2 0.20390 0.91414 0.56867 0.00603
C1 0.03010 0.30880 0.33880 0.00930
C2 0.02200 0.30270 0.81760 0.00940
O1 0.07397 0.20810 0.29945 0.01170
O2 0.07153 0.20470 0.78820 0.01040
O3 0.06991 0.37670 0.47990 0.01500
O4 0.05589 0.37600 -0.04240 0.01430
O5 0.05021 0.66550 0.75300 0.01910
O6 0.05884 0.68050 0.27920 0.01590
O7 0.22519 0.77440 0.08760 0.01000
O8 0.22688 0.76420 0.62890 0.01080
O9 0.09944 0.97610 0.05600 0.01230
O10 0.10274 0.97200 0.55340 0.01150
O11 0.22507 0.53060 0.88460 0.01090
O12 0.22205 0.52100 0.32130 0.01120
O13 0.22538 0.91740 0.36510 0.01320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006060
