#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005221.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_9005221
loop_
_publ_author_name
'Piret, P.'
'Piret-Meunier J'
_publ_section_title
;
 Structure de la seelite de Rabejac (France)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              673
_journal_page_last               677
_journal_volume                  6
_journal_year                    1994
_chemical_compound_source        'Rabejac, France'
_chemical_formula_sum            'As2 H42 Mg O17.6 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                 99.70
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.194
_cell_length_b                   7.071
_cell_length_c                   6.670
_cell_volume                     845.826
_database_code_amcsd             0006567
_exptl_crystal_density_diffrn    3.825
_cod_original_formula_sum        'U2 As2 Mg O17.6 H42'
_cod_database_code               9005221
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
U 0.24115 0.00000 0.12810 1.00000 0.01500 U 0
As 0.20770 0.50000 0.32410 1.00000 0.02080 As 0
Mg 0.00000 0.00000 0.50000 1.00000 0.03400 Mg 0
O1 0.34100 0.00000 0.21000 1.00000 0.03400 O 0
O2 0.14200 0.00000 0.05100 1.00000 0.03800 O 0
O3 0.22600 0.00000 0.45900 1.00000 0.02400 O 0
O4 0.11300 0.50000 0.34000 0.30000 0.07000 O 0
O5 0.24000 0.67700 0.17800 1.00000 0.03300 O 0
Wat6 0.08600 0.18200 0.51800 0.30000 0.07000 O 2
Wat7 0.00300 0.00000 0.20100 0.30000 0.06000 O 2
Wat61 0.10400 0.15300 0.55100 0.35000 0.06000 O 2
Wat8 -0.03800 0.15800 0.72900 0.35000 0.08000 O 2
Wat9 0.04800 -0.20300 0.72000 0.35000 0.11000 O 2
Wat10 0.50000 0.00000 0.00000 0.30000 0.10000 O 2
Wat11 -0.00100 0.50000 0.17800 0.35000 0.13000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:07+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 0006567
