#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017081.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_9017081
loop_
_publ_author_name
'Orlandi, P.'
'Biagioni, C.'
'Bindi, L.'
'Nestola, F.'
_publ_section_title
;
 Ichnusaite, Th(MoO4)2*3H2O, the first natural thorium molybdate: occurrence,
 description, and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2089
_journal_page_last               2094
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Su Seinargiu, Sarroch, Cagliari, Sardinia, Italy'
_chemical_formula_sum            'H6 Mo2 O11 Th'
_chemical_name_mineral           Ichnusaite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6797
_cell_length_b                   10.3771
_cell_length_c                   9.3782
_cell_volume                     942.014
_database_code_amcsd             0020407
_exptl_crystal_density_diffrn    4.273
_cod_data_source_file            inputs/fixed/downloads/05/05802.cif
_cod_data_source_block           05802
_cod_original_formula_sum        'Th Mo2 O11 H6'
_cod_database_code               9017081
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Th1 0.67809 0.46249 0.23640 0.01274 Th 0
Mo1 0.57699 0.76567 -0.00921 0.01420 Mo 0
Mo2 0.71400 0.40507 -0.20735 0.01550 Mo 0
O1 0.54570 0.42770 -0.27100 0.02100 O 0
O2 0.82820 0.51880 -0.28230 0.02300 O 0
O3 0.69950 0.87130 -0.08520 0.01900 O 0
O4 0.72020 0.41950 -0.02050 0.02300 O 0
O5 0.77700 0.25010 -0.26410 0.01300 O 0
O7 0.44190 0.84580 0.07650 0.02100 O 0
O8 0.51010 0.65850 -0.13530 0.02100 O 0
O9 0.66800 0.66950 0.11120 0.03100 O 0
Wat6 0.86300 0.42810 0.43000 0.03100 O 2
Wat10 0.91620 0.53880 0.17500 0.03300 O 2
Wat11 0.03000 0.23110 0.53600 0.04200 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
;
2023-05-10T18:57:45+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 0020407
