#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000382.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_9000382
loop_
_publ_author_name
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;
 The crystal structure of scawtite
 Note sample is from Crestmore, California, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1097
_journal_page_last               1097
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'C H4 Ca7 O23 Si6'
_chemical_name_mineral           Scawtite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.118
_cell_length_b                   15.187
_cell_length_c                   6.626
_cell_volume                     1000.561
_database_code_amcsd             0000391
_exptl_crystal_density_diffrn    2.765
_cod_original_formula_sum        'Ca7 Si6 C O23 H4'
_cod_database_code               9000382
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
-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.21210 0.14020 0.19970 1.00000 0.01267 Ca 0
Ca2 0.50000 0.24950 0.00000 1.00000 0.00836 Ca 0
Ca3 0.50000 0.50000 0.00000 1.00000 0.01760 Ca 0
Si1 0.77290 0.39590 0.20570 1.00000 0.00570 Si 0
Si2 0.00000 0.32320 0.00000 1.00000 0.00583 Si 0
C 0.00000 0.00000 0.00000 1.00000 0.01849 C 0
O1 0.90250 0.39320 0.08930 1.00000 0.01431 O 0
O2 0.08800 0.26860 0.18380 1.00000 0.01127 O 0
O3 0.64440 0.37560 0.03220 1.00000 0.01064 O 0
O4 0.69750 0.16200 0.09110 1.00000 0.00937 O 0
O5 0.74130 0.00000 0.22770 1.00000 0.01051 O 0
Wat6 0.34400 0.00000 0.20150 1.00000 0.02102 O 2
O7 0.01140 0.07360 0.09610 0.50000 0.05117 O 0
O8 0.06480 0.00000 0.17830 0.50000 0.01862 O 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
;
2023-05-10T18:46:13+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 0000391
