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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010618.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_9010618
loop_
_publ_author_name
'Clissold, M. E.'
'Leverett, P.'
'Williams, P. A.'
'Hibbs, D. E.'
'Nickel, E. H.'
_publ_section_title
;
 The structure of gillardite, the Ni-analogue of herbertsmithite, from
 Widgiemooltha, Western Australia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              317
_journal_page_last               320
_journal_paper_doi               10.2113/gscanmin.45.2.317
_journal_volume                  45
_journal_year                    2007
_chemical_compound_source        '132N deposit, Widgiemooltha, Australia'
_chemical_formula_sum            'Cl2 Co0.012 Cu3.081 Fe0.004 H6 Ni0.903 O6'
_chemical_name_mineral           Gillardite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.8364
_cell_length_b                   6.8364
_cell_length_c                   13.8459
_cell_formula_units_Z            3
_cell_volume                     560.411
_database_code_amcsd             0006139
_exptl_crystal_density_diffrn    3.757
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cu3.081 Ni.903 Co.012 Fe.004 Cl2 O6 H6'
_cod_database_code               9010618
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Cu2 0.50000 0.00000 0.00000 1.00000 0.00540
Ni1 0.00000 0.00000 0.50000 0.90300 0.00430
Cu1 0.00000 0.00000 0.50000 0.08100 0.00430
Co1 0.00000 0.00000 0.50000 0.01200 0.00430
Fe1 0.00000 0.00000 0.50000 0.00400 0.00430
Cl 0.00000 0.00000 0.19330 1.00000 0.00730
O 0.20700 -0.20700 0.06240 1.00000 0.00730
H 0.14400 -0.14400 0.08580 1.00000 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006139
