#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/20/9012080.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_9012080
loop_
_publ_author_name
'Gaudefroy, C.'
'Granger, M. M.'
'Permingeat, F.'
'Protas, J.'
_publ_section_title
;
 La despujolsite, une nouvelle espece minerale
;
_journal_name_full
'Bulletin de la Societe Francaise de Mineralogie et de Cristallographie'
_journal_page_first              43
_journal_page_last               50
_journal_volume                  91
_journal_year                    1968
_chemical_compound_source        'Tachgagalt, Morocco'
_chemical_formula_sum            'Ca3 H12 Mn O17 S2'
_chemical_name_mineral           Despujolsite
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.56
_cell_length_b                   8.56
_cell_length_c                   10.76
_cell_volume                     682.795
_database_code_amcsd             0012127
_exptl_crystal_density_diffrn    2.546
_cod_original_formula_sum        'Ca3 Mn S2 O17 H12'
_cod_database_code               9012080
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
-x+y,-x,1/2-z
y,x,-z
-y,x-y,z
x-y,-y,1/2+z
x,y,1/2-z
-x,-x+y,-z
-x+y,-x,z
y,x,1/2+z
-y,x-y,1/2-z
x-y,-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
Ca 0.30222 0.14553 0.25000 0.01113 Ca 0
Mn 0.00000 0.00000 0.00000 0.00812 Mn 0
S 0.66667 0.33333 0.02513 0.01127 S 0
O1 0.66667 0.33333 -0.11152 0.02558 O 0
O-H3 0.10255 0.20292 0.11114 0.01469 O 1
Wat2 0.49811 -0.01992 0.25000 0.02888 O 2
O4 0.47747 0.25376 0.06805 0.01726 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:46+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 0012127
