#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/20/9012086.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_9012086
loop_
_publ_author_name
'Piret, P.'
'Declercq, J. P.'
'Wauters-Stoop D'
_publ_section_title
;
 Structure cristalline de la sengierite
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              176
_journal_page_last               178
_journal_volume                  103
_journal_year                    1980
_chemical_compound_source        'Shinkolobwe, Zaire'
_chemical_formula_sum            'Cu H7 O10 U V'
_chemical_name_mineral           Sengierite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.42
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.599
_cell_length_b                   8.093
_cell_length_c                   10.085
_cell_volume                     841.447
_database_code_amcsd             0012070
_exptl_crystal_density_diffrn    4.101
_cod_original_formula_sum        'Cu U V O10 H7'
_cod_database_code               9012086
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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
Cu 0.40320 -0.09240 0.54980 0.01660 Cu 0
U 0.18330 -0.01820 -0.00090 0.00740 U 0
V 0.44250 0.14160 -0.08950 0.01040 V 0
O1 0.27560 0.21080 -0.07720 0.00980 O 0
O2 0.27240 0.55430 -0.16700 0.02500 O 0
O3 0.13550 0.90780 -0.17010 0.02040 O 0
O4 0.10470 0.44000 0.00400 0.01020 O 0
O5 0.00050 0.84790 0.04120 0.01440 O 0
O6 0.06200 0.61130 0.24570 0.02440 O 0
O-H7 0.40980 0.09860 0.43550 0.01670 O 1
Wat8 0.21060 -0.09630 0.52090 0.02540 O 2
Wat9 0.41630 -0.27190 0.67940 0.03250 O 2
Wat10 0.37540 -0.29610 0.37030 0.03220 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
;
2023-05-10T18:53:47+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 0012070
