#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/72/9017209.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_9017209
loop_
_publ_author_name
'Ballirano, P.'
'Maras, A.'
'Meloni, S.'
'Caminiti, R.'
_publ_section_title
;
 The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              985
_journal_page_last               993
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Ca2 H2 O9 S2'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.266
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.0350
_cell_length_b                   6.9294
_cell_length_c                   12.6705
_cell_volume                     1056.649
_database_code_amcsd             0006909
_exptl_crystal_density_diffrn    2.737
_cod_data_source_file            inputs/fixed/downloads/07/07992.cif
_cod_data_source_block           07992
_cod_original_formula_sum        'Ca2 S2 O9 H2'
_cod_database_code               9017209
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 0.00000 0.50000 0.00000 0.01153 Ca 0
Ca2 0.50000 0.01100 0.00000 0.01153 Ca 0
Ca3 0.23800 0.19900 0.16770 0.01153 Ca 0
Ca4 0.22170 0.16500 0.66480 0.01153 Ca 0
S1 -0.00160 0.49900 0.24930 0.00950 S 0
S2 0.22470 0.16400 0.91830 0.00950 S 0
S3 0.22820 0.18500 0.41460 0.00950 S 0
O1 0.12700 0.21100 0.98400 0.01140 O 0
O2 0.12500 0.23000 0.47300 0.01140 O 0
O3 0.07400 0.61600 0.31500 0.01140 O 0
O4 0.07500 0.62000 0.81600 0.01140 O 0
O5 0.19600 0.04400 0.33200 0.01140 O 0
O6 0.20500 -0.01500 0.85800 0.01140 O 0
O7 0.05700 0.36600 0.17800 0.01140 O 0
O8 0.05800 0.37600 0.67300 0.01140 O 0
O9 0.27200 0.35900 0.36100 0.01140 O 0
O10 0.23800 0.31700 0.83800 0.01140 O 0
O11 0.31900 0.16100 0.99100 0.01140 O 0
O12 0.30800 0.10300 0.49100 0.01140 O 0
Wat1 0.00000 0.84300 0.00000 0.08106 O 2
Wat2 0.95300 0.00400 0.35300 0.08106 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
;
2023-05-10T18:57:57+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 0006909
