#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011766.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_9011766
loop_
_publ_author_name
'Witzke, T.'
'Raade, G.'
_publ_section_title
;Zincowoodwardite, [Zn1-x Alx(OH)2][(SO4)x/2(H2O)n], a new mineral of the
 hydrotalcite group Locality: Hilarion mine, Kamariza, near Laurion, Greece
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              455
_journal_page_last               465
_journal_volume                  2000
_journal_year                    2000
_chemical_compound_source        'Hilarion mine, Kamariza, near Laurion, Greece'
_chemical_formula_sum            'Al0.375 H1.24 O2.692 S0.188 Zn0.625'
_chemical_name_mineral           Zincowoodwardite-3R
_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_formula_units_Z            3
_cell_length_a                   3.065
_cell_length_b                   3.065
_cell_length_c                   25.42
_cell_volume                     206.808
_database_code_amcsd             0014908
_exptl_crystal_density_diffrn    2.469
_cod_data_source_file            11271.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Zn.625 Al.375) S.188 O2.692 H1.24'
_cod_database_code               9011766
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_type_symbol
_atom_site_attached_hydrogens
Zn 0.00000 0.00000 0.00000 0.62500 Zn 0
Al 0.00000 0.00000 0.00000 0.37500 Al 0
S1 0.00000 0.00000 0.16580 0.04700 S 0
S2 0.00000 0.00000 0.16730 0.04700 S 0
O-H1 0.00000 0.00000 0.36600 1.00000 O 1
O2a 0.06500 -0.06500 0.48100 0.04200 O 0
O2b -0.06500 0.06500 0.48100 0.04200 O 0
Wat3a 0.00000 0.00000 0.10690 0.04700 O 2
Wat3b 0.00000 0.00000 0.22620 0.04700 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
;
2023-05-18T11:41:39+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014908