#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017388.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_9017388
loop_
_publ_author_name
'Sciberras, M. J.'
'Leverett, P.'
'Williams, P. A.'
'Hibbs, D. E.'
'Downes, P. J.'
'Welch, M. D.'
'Kampf, A. R.'
_publ_section_title
;
 Paratacamite-(Ni), Cu3(Ni,Cu)Cl2(OH)6, a new mineral
 from the Carr Boyd Rocks mine, Western Australia
;
_journal_name_full               'Australian Journal of Mineralogy'
_journal_page_first              39
_journal_page_last               44
_journal_volume                  17
_journal_year                    2013
_chemical_compound_source        'Carr Boyd Rocks mine, Western Australia'
_chemical_formula_sum            'Cl2 Co0.02 Cu3.27 H6 Ni0.71 O6'
_chemical_name_mineral           Paratacamite-(Ni)
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.682
_cell_length_b                   13.682
_cell_length_c                   13.916
_cell_formula_units_Z            12
_cell_volume                     2256.027
_database_code_amcsd             0020731
_exptl_crystal_density_diffrn    3.741
_cod_data_source_file            inputs/fixed/downloads/14/14326.cif
_cod_data_source_block           14326
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ni.71 Cu3.27 Co.02 Cl2 O6 H6'
_cod_database_code               9017388
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
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
NiMl 0.00000 0.00000 0.50000 0.71000 0.01050
CuMl 0.00000 0.00000 0.50000 0.27000 0.01050
CoMl 0.00000 0.00000 0.50000 0.02000 0.01050
NiM2 0.50000 0.50000 0.50000 0.71000 0.01090
CuM2 0.50000 0.50000 0.50000 0.27000 0.01090
CoM2 0.50000 0.50000 0.50000 0.02000 0.01090
Cu3 0.41670 0.33360 0.33320 1.00000 0.01310
Cu4 0.41650 0.58330 0.33340 1.00000 0.01260
Cll 0.00000 0.00000 0.19370 1.00000 0.01680
Cl2 0.50020 0.50000 0.19350 1.00000 0.01610
O1 0.56310 0.62620 0.39530 1.00000 0.01400
O2 0.56390 0.43800 0.39560 1.00000 0.01700
O3 0.37440 0.43750 0.39460 1.00000 0.01900
O4 0.06400 0.12660 0.39580 1.00000 0.01600
H1 0.59420 0.70490 0.41180 1.00000 0.02100
H2 0.60370 0.40460 0.42750 1.00000 0.02500
H3 0.29940 0.40630 0.41860 1.00000 0.02800
H4 0.09800 0.19510 0.43570 1.00000 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020731
