#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004739.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_9004739
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            'Cu0.883 H16 O20 P2 U2'
_chemical_name_mineral           Metatorbernite
_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                   6.9756
_cell_length_b                   6.9756
_cell_length_c                   17.349
_cell_volume                     844.185
_database_code_amcsd             0005832
_exptl_crystal_density_diffrn    3.660
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'U2 Cu.883 P2 O20 H16'
_cod_database_code               9004739
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U1 0.25000 0.25000 0.05170 1.00000 0.01100 U 0
U2 0.25000 0.25000 0.55130 1.00000 0.00900 U 0
Cu 0.25000 0.25000 0.31120 0.88300 0.01600 Cu 0
P1 0.25000 0.75000 0.00000 1.00000 0.01000 P 0
P2 0.25000 0.75000 0.50000 1.00000 0.01000 P 0
O1 0.25000 0.25000 0.44900 1.00000 0.01900 O 0
O2 0.25000 0.25000 -0.05030 1.00000 0.02100 O 0
O3 0.25000 0.25000 0.65390 1.00000 0.02400 O 0
O4 0.25000 0.25000 0.15640 1.00000 0.02300 O 0
O5 0.28730 0.92330 0.05220 1.00000 0.01600 O 0
O6 0.20550 0.92210 0.55190 1.00000 0.01800 O 0
OW7 0.52660 0.28340 0.31040 1.00000 0.03000 O 0
OW8 0.34560 0.51530 -0.19170 1.00000 0.03100 O 0
H1 0.36300 0.59100 -0.14700 1.00000 0.05000 H 0
H2 0.58100 0.38400 0.34000 1.00000 0.05000 H 0
H3 0.56800 0.37400 0.27300 1.00000 0.05000 H 0
H4 0.22400 0.45300 -0.18600 1.00000 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
;
2023-05-10T18:49:31+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 0005832
