#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004843.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_9004843
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Roberts, A. C.'
'Foord, E. E.'
'Erd, R. C.'
'Evans, H. T.'
'Jensen, M. C.'
_publ_section_title
;
 Nevadaite, (Cu,_,Al,V)6[Al8(PO4)8F8](OH)2(H2O)22, a new phosphate mineral
 from the Gold Quarry Mine, Carlin, Eureka County, Nevada:
 Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              741
_journal_page_last               752
_journal_paper_doi               10.2113/gscanmin.42.3.741
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source
'Gold Quarry Mine, Carlin, Eureka County, Nevada, USA'
_chemical_formula_sum            'Al4.5 Cu F4.5 H28.5 O27.32 P4 V0.5'
_chemical_name_mineral           Nevadaite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2ab 2ab'
_symmetry_space_group_name_H-M   'P 21 m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.123
_cell_length_b                   18.999
_cell_length_c                   4.9613
_cell_volume                     1142.711
_database_code_amcsd             0005936
_exptl_crystal_density_diffrn    2.574
_cod_original_formula_sum        'Cu V.5 Al4.5 P4 F4.5 O27.32 H28.5'
_cod_database_code               9004843
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,-z
x,-y,z
1/2+x,1/2-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
CuM1 0.57740 0.50000 0.28880 0.50000 0.03300 Cu 0
CuM2 0.59340 0.50000 0.72060 0.30000 0.02880 Cu 0
VM2 0.59340 0.50000 0.72060 0.20000 0.02880 V 0
CuM3 0.42580 0.00000 0.70980 0.20000 0.00820 Cu 0
VM3 0.42580 0.00000 0.70980 0.30000 0.00820 V 0
AlM3 0.42580 0.00000 0.70980 0.50000 0.00820 Al 0
Al1 0.50000 0.25020 -0.00170 1.00000 0.00740 Al 0
Al2 0.74900 0.19131 0.26190 1.00000 0.00970 Al 0
P1 0.51920 0.14670 0.49550 1.00000 0.00880 P 0
P2 0.48170 0.35450 0.49600 1.00000 0.00880 P 0
F1 0.64640 0.23460 0.05100 1.00000 0.01330 F 0
F2 0.85120 0.23600 0.05900 1.00000 0.01330 F 0
O1 0.64510 0.14480 0.45000 1.00000 0.01630 O 0
O2 0.47530 0.07090 0.45600 1.00000 0.01630 O 0
O3 0.45910 0.19610 0.29100 1.00000 0.00930 O 0
O4 0.49100 0.17000 0.78800 1.00000 0.01160 O 0
O5 0.35700 0.34970 0.53300 1.00000 0.01630 O 0
O6 0.52170 0.42950 0.52400 1.00000 0.01630 O 0
O7 0.53780 0.30620 0.69700 1.00000 0.00930 O 0
O8 0.50920 0.33220 0.21200 1.00000 0.01160 O 0
Wat9 0.74960 0.27360 0.49790 1.00000 0.01750 O 2
Wat10 0.75820 0.11560 -0.01220 1.00000 0.01750 O 2
Wat11 0.64490 0.42440 0.00900 0.80000 0.02770 O 2
O-H11 0.64490 0.42440 0.00900 0.10000 0.02770 O 1
F11 0.64490 0.42440 0.00900 0.10000 0.02770 F 0
Wat12 0.36900 0.06630 0.97500 0.80000 0.02770 O 2
O-H12 0.36900 0.06630 0.97500 0.10000 0.02770 O 1
F12 0.36900 0.06630 0.97500 0.10000 0.02770 F 0
Wat13 0.40400 0.50000 0.00800 1.00000 0.10900 O 2
Wat14 0.72250 0.50000 0.52800 0.80000 0.03900 O 2
O-H14 0.72250 0.50000 0.52800 0.10000 0.03900 O 1
F14 0.72250 0.50000 0.52800 0.10000 0.03900 F 0
Wat15 0.59700 0.00000 0.99800 0.62000 0.02200 O 2
Wat16 0.54600 0.00000 0.99800 0.38000 0.02200 O 2
Wat17 0.70500 0.00000 0.63500 0.26000 0.07500 O 2
Wat18 0.76800 0.00000 0.46000 0.56000 0.07500 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
;
2023-05-18T11:38:28+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
;
2024-08-02T12:20:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH14' -> 'O-H14'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005936
