#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004960.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_9004960
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
'Scawt Hill, near Larne, County Antrim, Ireland'
_chemical_formula_sum            'C H4 Ca7 O23 Si6'
_chemical_name_mineral           Scawtite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.59
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.631
_cell_length_b                   15.195
_cell_length_c                   10.121
_cell_volume                     1002.403
_database_code_amcsd             0006058
_exptl_crystal_density_diffrn    2.760
_cod_original_formula_sum        'Ca7 Si6 C O23 H4'
_cod_database_code               9004960
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.20664 0.14449 0.21917 0.01170 Ca 0
Ca1B 0.80760 0.86435 0.79532 0.01300 Ca 0
Ca2 0.49976 0.25090 0.00167 0.01060 Ca 0
Ca3 0.47870 0.00000 -0.00451 0.01230 Ca 0
Si1 0.70664 0.10401 0.27399 0.00830 Si 0
Si1B 0.29443 0.10419 0.72753 0.00840 Si 0
Si2 -0.00006 0.32340 0.00377 0.00880 Si 0
C 0.00320 0.00000 -0.00650 0.01600 C 0
O1 0.90130 0.39530 0.09390 0.01560 O 0
O1B 0.58570 0.10870 0.40120 0.01630 O 0
O2 0.18650 0.27250 0.09510 0.01260 O 0
O2B 0.81960 0.73480 0.91781 0.01260 O 0
O3 0.53440 0.87680 0.14300 0.01220 O 0
O3B 0.47140 0.87290 0.85380 0.01220 O 0
O4 0.59170 0.66140 0.20040 0.01430 O 0
O4B 0.91000 0.83830 0.30310 0.01430 O 0
O5 0.23000 0.00000 0.74810 0.01410 O 0
O5B 0.77940 0.00000 0.26600 0.01360 O 0
OW6 0.20150 0.00000 0.33560 0.01810 O 0
OW6B 0.79310 0.00000 0.64790 0.01960 O 0
O7 0.09370 0.07250 0.01620 0.07600 O 0
O8 0.31870 0.50000 0.43320 0.02740 O 0
H61 0.06100 0.00000 0.33300 0.07000 H 0
H62 0.17000 0.00000 0.42400 0.22000 H 0
H6B1 0.71900 0.00000 0.56300 0.05000 H 0
H6B2 0.92300 0.00000 0.63300 0.05000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:45+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006058
