#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/63/9016387.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_9016387
loop_
_publ_author_name
'Bachet, B.'
'Brassy, C.'
_publ_section_title
;
 Structure of Mg[(UO2)(AsO4)]2*4H2O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2013
_journal_page_last               2015
_journal_paper_doi               10.1107/S0108270191003852
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Talmessi mine, Iran'
_chemical_formula_sum            'As2 H8 Mg O16 U2'
_chemical_name_mineral           Seelite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.65
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.207
_cell_length_b                   7.062
_cell_length_c                   6.661
_cell_volume                     844.338
_database_code_amcsd             0010264
_exptl_crystal_density_diffrn    3.596
_cod_original_formula_sum        'Mg U2 As2 O16 H8'
_cod_database_code               9016387
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
-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
Mg 0.00000 0.00000 0.50000 1.00000 0.03340 Mg 0
U 0.24112 0.00000 0.12820 1.00000 0.02180 U 0
As 0.20810 0.50000 0.32420 1.00000 0.03010 As 0
O1 0.33900 0.00000 0.20600 1.00000 0.04030 O 0
O2 0.14200 0.00000 0.05300 1.00000 0.04640 O 0
O3 0.22500 0.00000 0.45700 1.00000 0.02040 O 0
O4 0.12100 0.50000 0.33600 1.00000 0.20800 O 0
O5 0.24100 0.67800 0.17300 1.00000 0.03360 O 0
Wat6 0.40800 0.32000 0.46000 0.50000 0.04190 O 2
Wat7 -0.02000 0.77000 0.26000 0.50000 0.16830 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
;
2023-05-10T18:57:00+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 0010264
