#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017500.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_9017500
loop_
_publ_author_name
'Mills, S. J.'
'Whitfield, P. S.'
'Kampf, A. R.'
'Wilson, S. A.'
'Dipple, G. M.'
'Raudsepp, M.'
'Favreau, G.'
_publ_section_title
;
 Contribution to the crystallography of hydrotalcites:
 the crystal structures of woodallite and takovite
 Note: polytype 3R
 Note: calculated chemical formula differs from expected
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              273
_journal_page_last               279
_journal_volume                  58
_journal_year                    2012
_chemical_compound_source
'Mount Keith Nickel Mine, Western Australia, Australia'
_chemical_formula_sum
'C0.07 H2 Al0.039 Cl0.11 Cr0.124 Fe0.087 Mg0.75 O2.851'
_chemical_name_mineral           Woodallite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   3.10124
_cell_length_b                   3.10124
_cell_length_c                   23.6817
_cell_formula_units_Z            3
_cell_volume                     197.249
_database_code_amcsd             0019807
_exptl_crystal_density_diffrn    2.095
_cod_data_source_file            inputs/fixed/downloads/16/16043.cif
_cod_data_source_block           16043
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'(Mg.75 Cr.124 Al.039 Fe.087) O2.851 H2 C.07 Cl.11'
_cod_database_code               9017500
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
Mg1 0.00000 0.00000 0.00000 0.75000 0.01343
Cr 0.00000 0.00000 0.00000 0.12400 0.01343
Al 0.00000 0.00000 0.00000 0.03900 0.01343
Fe 0.00000 0.00000 0.00000 0.08700 0.01343
O1 0.33333 0.66667 0.04159 1.00000 0.01343
H1 0.33333 0.66667 0.08168 1.00000 0.01343
O2 0.33780 0.33780 0.50000 0.14190 0.02533
C1 0.00000 0.00000 0.50000 0.07000 0.02533
Cl1 0.00000 0.00000 0.50000 0.11000 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019807
