#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/42/9014209.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_9014209
loop_
_publ_author_name
'Tali, R.'
'Tabachenko, V. V.'
'Kovba, L. M.'
_publ_section_title
;
 Crystal structure of Cu4UO2(MoO4)2(OH)6
;
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              1350
_journal_page_last               1352
_journal_volume                  38
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu4 H6 Mo2 O16 U'
_chemical_name_mineral           Deloryite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-B 2'
_symmetry_space_group_name_H-M   'B 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                104.477
_cell_formula_units_Z            2
_cell_length_a                   19.8392
_cell_length_b                   5.5108
_cell_length_c                   6.1009
_cell_volume                     645.832
_database_code_amcsd             0018337
_exptl_crystal_density_diffrn    4.865
_cod_original_formula_sum        'Cu4 U Mo2 (O16 H6)'
_cod_database_code               9014209
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,-y,z
1/2-x,-y,1/2+z
x,y,-z
1/2+x,y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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
Cu1 0.24959 0.50460 0.00000 0.00975 Cu 0
Cu2 0.25000 0.00000 0.25000 0.00950 Cu 0
U 0.00000 0.00000 0.00000 0.00862 U 0
Mo 0.41922 0.29770 0.00000 0.00887 Mo 0
O-H1 0.20400 0.28730 0.24550 0.01039 O 1
O2 0.04980 0.37800 0.50000 0.01900 O 0
O-H3 0.30070 0.16890 0.50000 0.01039 O 1
O4 0.06770 0.28600 0.00000 0.01900 O 0
O5 0.43390 0.14610 0.24920 0.01748 O 0
O6 0.32820 0.25000 0.00000 0.01494 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
;
2023-05-10T18:54:59+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 0018337
