#------------------------------------------------------------------------------
#$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017903.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_9017903
loop_
_publ_author_name
'Le Fur, Y.'
'Coing-Boyat J'
'Bassi, G.'
_publ_section_title
;
 Structure des sulfates monohydrates, monocliniques, des metaux de transition,
 MSO4*H2O (M = Mn, Fe, Co, Ni et Zn)
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              632
_journal_page_last               635
_journal_volume                  C262
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mn O5 S'
_chemical_name_mineral           Szmikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.850
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.124
_cell_length_b                   7.663
_cell_length_c                   7.764
_cell_volume                     381.436
_database_code_amcsd             0021022
_exptl_crystal_density_diffrn    2.943
_cod_data_source_file            inputs/fixed/split/14830.cif
_cod_data_source_block           14830
_cod_original_formula_sum        'Mn S O5 H2'
_cod_database_code               9017903
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.00000 0.50000 0.00000 0.00101 Mn 0
S 0.00000 0.10000 0.25000 0.00393 S 0
O1 0.19100 -0.01200 0.35300 0.01482 O 0
O2 0.02500 0.20300 0.11100 0.01963 O 0
Wat 0.00000 0.60900 0.25000 0.01077 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
;
2023-05-10T18:58:54+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 0021022