#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013156.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_9013156
loop_
_publ_author_name
'Colchester, D. M.'
'Leverett, P.'
'McKinnon, A. R.'
'Sharpe, J. L.'
'Williams, P. A.'
_publ_section_title
;Cloncurryite, Cu0.56(VO)0.44Al2(PO4)2(F,OH)2*5H2O, a new mineral from the
 Great Australia mine, Cloncurry, Queensland, Australia, and its relationship
 to nevadaite Locality: Great Australia mine, Concurry, Queensland, Australia
;
_journal_name_full               'Australian Journal of Mineralogy'
_journal_page_first              5
_journal_page_last               14
_journal_volume                  13
_journal_year                    2007
_chemical_compound_source
'Great Australia mine, Concurry, Queensland, Australia'
_chemical_formula_sum            'Al3.96 Cu1.12 F2 Fe0.04 H28 O28.72 P4 V0.88'
_chemical_name_mineral           Cloncurryite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.961
_cell_length_b                   12.181
_cell_length_c                   18.974
_cell_volume                     1146.437
_database_code_amcsd             0012061
_exptl_crystal_density_diffrn    2.534
_cod_original_formula_sum        'V.88 Cu1.12 P4 Al3.96 Fe.04 F2 O28.72 H28'
_cod_database_code               9013156
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
V 0.18890 0.15220 0.00490 0.44000 0.01200 V 0
Cu1 0.22670 0.17560 0.00260 0.53000 0.01100 Cu 0
Cu2 -0.27100 0.16800 -0.00160 0.03000 0.01200 Cu 0
P1 0.98070 0.21610 -0.35460 1.00000 0.00400 P 0
P2 -0.00470 0.25540 -0.14680 1.00000 0.00400 P 0
Al1 0.76640 0.48700 -0.19240 1.00000 0.00500 Al 0
Al2 0.49050 0.23870 -0.25130 0.98000 0.00400 Al 0
Fe2 0.49050 0.23870 -0.25130 0.02000 0.00400 Fe 0
F1 0.56050 0.59070 -0.23400 0.50000 0.00400 F 0
O-H1 0.56050 0.59070 -0.23400 0.50000 0.00400 O 1
F2 0.54780 0.38620 -0.23630 0.50000 0.00400 F 0
O-H2 0.54780 0.38620 -0.23630 0.50000 0.00400 O 1
O1 1.18510 0.27580 -0.30610 1.00000 0.00500 O 0
O2 1.00910 0.09020 -0.34770 1.00000 0.00900 O 0
O3 0.01110 0.25300 0.06800 1.00000 0.01100 O 0
O4 0.69350 0.24880 -0.33340 1.00000 0.00600 O 0
O5 -0.20860 0.19730 -0.19650 1.00000 0.00600 O 0
O6 -0.04880 0.37910 -0.14600 1.00000 0.00900 O 0
O7 -0.03740 0.20960 -0.07130 1.00000 0.00700 O 0
O8 0.28430 0.22890 -0.17000 1.00000 0.00600 O 0
O9 0.03400 0.03370 0.01050 0.44000 0.00900 O 0
Wat1 0.98750 0.48410 -0.27610 1.00000 0.00900 O 2
Wat2 0.50270 0.49430 -0.11570 1.00000 0.00800 O 2
Wat3 0.47130 0.10800 -0.06820 1.00000 0.00900 O 2
Wat4 0.46530 0.11340 0.07530 1.00000 0.01600 O 2
Wat5 0.51900 0.34050 -0.00660 0.56000 0.01400 O 2
Wat6 0.00000 0.50000 0.00000 0.16000 0.01000 O 2
Wat7 0.45900 0.31840 -0.00780 0.28000 0.01000 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
;
2023-05-18T11:42:22+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012061
