#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000553.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_9000553
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of harkerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              263
_journal_page_last               272
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'C8 H Al2 B8 Ca24 Cl Mg8 O81 Si8'
_chemical_name_mineral           Harkerite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                33.46
_cell_angle_beta                 33.46
_cell_angle_gamma                33.46
_cell_formula_units_Z            1
_cell_length_a                   18.131
_cell_length_b                   18.131
_cell_length_c                   18.131
_cell_volume                     1613.619
_database_code_amcsd             0000564
_exptl_crystal_density_diffrn    3.036
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Mg8 Ca24 B8 Si8 C8 Al2 O81 (Cl H)'
_cod_database_code               9000553
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
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
Mg1 0.50000 0.00000 0.00000 1.00000 Mg 0
Mg2 0.00000 0.50000 0.50000 1.00000 Mg 0
Mg3 0.24860 0.24860 0.24860 1.00000 Mg 0
Ca1 0.19360 0.19360 0.67230 1.00000 Ca 0
Ca2 0.31680 0.31680 -0.19820 1.00000 Ca 0
Ca3 0.55920 0.55920 0.07250 1.00000 Ca 0
Ca4 -0.06590 -0.06590 0.44980 1.00000 Ca 0
B1 0.31760 0.31760 -0.03230 1.00000 B 0
B2 0.35480 0.35480 0.35480 1.00000 B 0
Si1 0.13610 0.13610 0.60390 1.00000 Si 0
Si2 0.12930 0.12930 0.12930 1.00000 Si 0
C1 0.27480 0.27480 -0.29170 1.00000 C 0
C2 0.00000 0.00000 0.00000 1.00000 C 0
C3 0.48950 0.48950 0.48950 0.50000 C 0
Al 0.06390 0.06390 0.06390 1.00000 Al 0
O1 0.07680 0.56790 -0.20990 1.00000 O 0
O2 0.41070 -0.04360 0.70770 1.00000 O 0
O3 0.31810 0.31800 0.03940 1.00000 O 0
O4 0.16940 0.16940 0.46530 1.00000 O 0
O5 0.43000 0.43000 0.20540 1.00000 O 0
O6 0.05750 0.05750 0.30240 1.00000 O 0
O-H 0.45430 0.45430 0.45430 0.50000 O 1
Cl 0.45430 0.45430 0.45430 0.50000 Cl 0
O7 -0.03900 -0.03900 0.23830 1.00000 O 0
O8 0.09750 0.09750 0.09750 1.00000 O 0
O9 0.17080 0.37760 -0.25580 1.00000 O 0
O10 0.27790 0.27790 -0.36600 1.00000 O 0
O11 -0.12080 0.12080 0.00000 0.50000 O 0
O12 0.56060 0.56060 0.34620 0.50000 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
;
2023-05-10T18:46:26+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
;
2024-08-02T12:19:45+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000564
