#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000846.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_9000846
loop_
_publ_author_name
'Gatehouse, B. M.'
'Grey, I. E.'
_publ_section_title
;
 The crystal structure of hogbomite-8H
;
_journal_name_full               'American Mineralogist'
_journal_page_first              373
_journal_page_last               380
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'Al7.29 Fe2.21 H Mg0.7 O16 Ti0.5 Zn0.3'
_chemical_name_mineral           Magnesiohogbomite-2N2S
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.734
_cell_length_b                   5.734
_cell_length_c                   18.389
_cell_volume                     523.605
_database_code_amcsd             0000865
_exptl_crystal_density_diffrn    4.045
_cod_original_formula_sum        'Al7.29 Fe2.21 Ti.5 Mg.7 Zn.3 O16 H'
_cod_database_code               9000846
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,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
Al1 0.67200 0.83600 0.94270 1.00000 Al 0
Fe2_1 0.00000 0.00000 0.79900 0.15000 Fe 0
Fe2_2 0.00000 0.00000 0.79900 0.35000 Fe 0
Ti2 0.00000 0.00000 0.79900 0.50000 Ti 0
Al3 0.66667 0.33333 0.85290 0.35000 Al 0
Fe3 0.66667 0.33333 0.85290 0.40000 Fe 0
Mg3 0.66667 0.33333 0.85290 0.25000 Mg 0
Al4 0.00390 0.50190 0.69820 0.93000 Al 0
Fe4 0.00390 0.50190 0.69820 0.07000 Fe 0
Al5 0.66667 0.33333 0.56860 1.00000 Al 0
Fe6 0.33333 0.66667 0.53830 0.60000 Fe 0
Mg6 0.33333 0.66667 0.53830 0.20000 Mg 0
Zn6 0.33333 0.66667 0.53830 0.15000 Zn 0
Al6 0.33333 0.66667 0.53830 0.05000 Al 0
Fe7 0.00000 0.00000 0.60590 0.50000 Fe 0
Mg7 0.00000 0.00000 0.60590 0.25000 Mg 0
Zn7 0.00000 0.00000 0.60590 0.15000 Zn 0
Al7 0.00000 0.00000 0.60590 0.10000 Al 0
O1 0.00000 0.00000 0.99740 1.00000 O 0
O2 0.03980 0.51990 0.99940 1.00000 O 0
O-H3 0.33333 0.66667 0.88760 1.00000 O 1
O4 0.84620 0.69240 0.88390 1.00000 O 0
O5 0.66667 0.33333 0.75090 1.00000 O 0
O6 0.66220 0.83110 0.75100 1.00000 O 0
O7 0.33333 0.66667 0.64520 1.00000 O 0
O8 0.81260 0.62510 0.63420 1.00000 O 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:49+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
;
2024-08-02T12:19:51+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:06+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Fe2'  converted to 'Fe2_1'
duplicated label 'Fe2' at index 2 converted to 'Fe2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000865
