#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017457.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_9017457
loop_
_publ_author_name
'Bushuev, N. N.'
_publ_section_title
;
 On the structural features of CaSO4*0,5H2O and CaSO4*0,67H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1104
_journal_page_last               1109
_journal_volume                  255
_journal_year                    1980
_chemical_formula_sum            'Ca H1.323 O4.662 S'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_space_group_name_Hall           'B 2'
_space_group_name_H-M_alt        'B 1 1 2'
_symmetry_space_group_name_H-M   'B 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.21
_cell_formula_units_Z            12
_cell_length_a                   12.028
_cell_length_b                   12.674
_cell_length_c                   6.927
_cell_volume                     1055.965
_database_code_amcsd             0019825
_exptl_crystal_density_diffrn    2.794
_cod_data_source_file            inputs/fixed/downloads/14/14990.cif
_cod_data_source_block           14990
_cod_original_formula_sum        'Ca S O4.662 H1.323'
_cod_database_code               9017457
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,-y,z
1/2-x,-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_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00040 0.25040 -0.00300 1.00000 Ca 0
Ca2 0.73700 0.41480 0.19420 1.00000 Ca 0
Ca3 0.28190 0.08550 0.15920 1.00000 Ca 0
S1 0.00000 0.00000 0.00000 1.00000 S 0
S2 0.00000 0.50000 -0.00210 1.00000 S 0
S3 0.72510 0.16310 0.19160 1.00000 S 0
S4 0.27570 0.33050 0.16020 1.00000 S 0
O1 0.56040 0.42870 0.36820 1.00000 O 0
O2 0.92750 0.44040 0.13070 1.00000 O 0
O3 0.29200 0.38830 -0.01490 1.00000 O 0
O4 0.07520 0.07080 0.11140 1.00000 O 0
O5 0.62720 0.22830 0.23460 1.00000 O 0
O6 0.37090 0.26280 0.21900 1.00000 O 0
O7 0.69430 0.08630 0.03190 1.00000 O 0
O8 0.82470 0.23950 0.12950 1.00000 O 0
O9 0.19130 0.26070 0.14800 1.00000 O 0
O10 0.74670 0.09020 0.32920 1.00000 O 0
O11 0.24270 0.40220 0.33680 1.00000 O 0
O12 0.43420 0.07570 0.39430 1.00000 O 0
Wat13 0.00060 0.25190 0.34670 0.66200 O 2
Wat14 0.94270 0.05840 0.49550 0.81800 O 2
Wat15 0.04670 0.39050 0.47820 0.50500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:55:06+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 0019825
