#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004740.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_9004740
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
_publ_section_title
;Crystal structures and synthesis of the copper-dominant members of the
 autunite and meta-autunite groups: Torbernite, zeunerite, metatorbernite and
 metazeunerite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              489
_journal_page_last               502
_journal_paper_doi               10.2113/gscanmin.41.2.489
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'As2 Cu H16 O20 U2'
_chemical_name_mineral           Metazeunerite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1094
_cell_length_b                   7.1094
_cell_length_c                   17.416
_cell_volume                     880.267
_database_code_amcsd             0005833
_exptl_crystal_density_diffrn    3.869
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'U2 Cu As2 O20 H16'
_cod_database_code               9004740
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-y,1/2+x,-z
y,1/2-x,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
U1 0.25000 0.25000 0.05610 0.01000 U 0
U2 0.25000 0.25000 0.55450 0.09000 U 0
Cu 0.25000 0.25000 0.31110 0.01700 Cu 0
As1 0.25000 0.75000 0.00000 0.01000 As 0
As2 0.25000 0.75000 0.50000 0.00900 As 0
O1 0.25000 0.25000 0.45150 0.01900 O 0
O2 0.25000 0.25000 -0.04520 0.02400 O 0
O3 0.25000 0.25000 0.65620 0.01700 O 0
O4 0.25000 0.25000 0.15920 0.01700 O 0
O5 0.29380 0.93290 0.05800 0.01800 O 0
O6 0.19490 0.93270 0.55720 0.01600 O 0
OW7 0.52230 0.28560 0.30960 0.02300 O 0
OW8 0.35340 0.50750 -0.19400 0.02900 O 0
H1 0.37800 0.57000 -0.14700 0.05000 H 0
H2 0.57700 0.34900 0.35100 0.05000 H 0
H3 0.57500 0.34800 0.26600 0.05000 H 0
H4 0.21800 0.50700 -0.19900 0.05000 H 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
;
2023-05-10T18:49:32+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 0005833
