#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/74/9007455.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_9007455
loop_
_publ_author_name
'Smith, J. V.'
'Karle, I. L.'
'Hauptman, H.'
'Karle, J.'
_publ_section_title
;
 The crystal structure of spurrite, Ca5(SiO4)2CO3.
 II. Description of structure
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              454
_journal_page_last               458
_journal_paper_doi               10.1107/S0365110X60001096
_journal_volume                  13
_journal_year                    1960
_chemical_compound_source        'contact zone at Scawt Hill, North Ireland'
_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                 101.317
_cell_angle_gamma                90
_cell_length_a                   10.49
_cell_length_b                   6.705
_cell_length_c                   14.16
_cell_formula_units_Z            4
_cell_volume                     976.585
_database_code_amcsd             0009239
_exptl_crystal_density_diffrn    3.024
_cod_original_formula_sum        'Ca5 Si2 C O11'
_cod_database_code               9007455
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
Ca1 0.14000 0.66100 0.07200
Ca2 0.03300 0.24000 0.61200
Ca3 0.23900 0.06100 0.45500
Ca4 0.04400 0.99000 0.83000
Ca5 0.13300 0.50700 0.82600
Si1 0.13500 0.22100 0.05600
Si2 0.02500 0.75000 0.60400
C 0.18500 0.69500 0.28500
O1 0.12400 0.23700 0.93800
O2 0.14100 0.99500 0.09800
O3 0.00800 0.33400 0.08300
O4 0.26300 0.33300 0.10600
O5 0.88300 0.15300 0.46800
O6 0.89000 0.42700 0.33500
O7 0.02400 0.07200 0.33000
O8 0.09800 0.34000 0.46800
O9 0.28300 0.69600 0.23500
O10 0.07300 0.68500 0.23000
O11 0.21100 0.71200 0.37200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009239
