#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004407.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_9004407
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of rapidcreekite, Ca2(SO4)(CO3)(H2O)4,
 and its relation to the structure of gypsum
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              99
_journal_page_last               106
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'C H8 Ca2 O11 S'
_chemical_name_mineral           Rapidcreekite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.517
_cell_length_b                   19.226
_cell_length_c                   6.1646
_cell_volume                     1839.084
_database_code_amcsd             0005481
_exptl_crystal_density_diffrn    2.227
_cod_original_formula_sum        'Ca2 S C O11 H8'
_cod_database_code               9004407
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,-z
-x,1/2-y,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.33410 0.28960 0.20090 Ca 0
Ca2 0.32760 0.05330 0.18830 Ca 0
S 0.16880 0.41930 0.02680 S 0
C 0.19140 0.17390 0.43100 C 0
O1 0.22470 0.35890 0.05000 O 0
O2 0.21370 0.23290 0.35700 O 0
O3 0.38980 0.40390 0.34300 O 0
O4 0.37120 0.17140 0.07350 O 0
O5 0.22860 0.11680 0.38300 O 0
O6 0.28100 0.48300 0.48400 O 0
O7 0.11810 0.43210 0.22200 O 0
Wat1 0.08940 0.23890 0.01300 O 2
Wat2 0.04780 0.32360 0.46600 O 2
Wat3 0.07460 0.01960 0.39700 O 2
Wat4 0.43410 0.09140 0.46900 O 2
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
;
2023-05-10T18:49:02+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 0005481
