#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/74/9017407.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_9017407
loop_
_publ_author_name
'Bezou, C.'
'Christensen, A. N.'
'Cox, D.'
'Lehmann, M.'
'Nonat, A.'
_publ_section_title
;
 Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
 Note: CaSO4*0.6H2O
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              43
_journal_page_last               48
_journal_volume                  312
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 H3.6 O13.8 S3'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9991
_cell_length_b                   6.9254
_cell_length_c                   6.3766
_cell_volume                     529.886
_database_code_amcsd             0019824
_exptl_crystal_density_diffrn    2.763
_cod_data_source_file            inputs/fixed/downloads/14/14758.cif
_cod_data_source_block           14758
_cod_original_formula_sum        'Ca3 S3 O13.8 H3.6'
_cod_database_code               9017407
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+y,-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 0.27430 0.18180 0.65500 1.00000 0.00507 Ca 0
Ca2 0.00000 0.00000 0.00000 1.00000 0.00481 Ca 0
S1 0.00000 0.00000 0.50000 1.00000 0.00899 S 0
S2 0.26840 0.15430 0.16420 1.00000 0.01064 S 0
O1 0.05660 0.86780 0.35240 1.00000 0.02102 O 0
O2 -0.09050 0.10590 0.39290 1.00000 0.01862 O 0
O3 0.24240 0.31830 0.30660 1.00000 0.02102 O 0
O4 0.36570 0.17200 0.02340 1.00000 0.02166 O 0
O5 0.19620 0.06510 0.00080 1.00000 0.02254 O 0
O6 0.29810 -0.01630 0.29460 1.00000 0.02077 O 0
Ow7 0.05560 0.48460 0.29470 0.90000 0.02761 O 0
H1 0.05840 0.34790 0.35080 0.90000 0.09372 H 0
H2 -0.00300 0.49230 0.18020 0.90000 0.11791 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:46:47+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 0019824
