#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011926.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_9011926
loop_
_publ_author_name
'Malinovskii, Y. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of kalborsite
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              611
_journal_page_last               615
_journal_volume                  252
_journal_year                    1980
_chemical_formula_sum            'Al4 B Cl H4 K6 O24 Si6'
_chemical_name_mineral           Kalborsite
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.851
_cell_length_b                   9.851
_cell_length_c                   13.060
_cell_volume                     1267.371
_database_code_amcsd             0012467
_exptl_crystal_density_diffrn    2.477
_cod_original_formula_sum        'K6 Al4 Si6 O24 B Cl H4'
_cod_database_code               9011926
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.00000 0.00000 0.24790 K 0
K2 0.21960 0.21820 0.06390 K 0
Al 0.15490 0.39010 0.31340 Al 0
Si1 0.38600 0.15870 0.30670 Si 0
Si2 0.00000 0.50000 0.00570 Si 0
O1 0.30260 0.29980 0.31630 O 0
O2 0.09050 0.40270 0.43840 O 0
O3 0.40170 0.09740 0.42220 O 0
O4 0.31130 0.04840 0.23250 O 0
O5 0.04310 0.30510 0.23020 O 0
B 0.00000 0.00000 0.50000 B 0
O-h6 0.44460 0.39360 0.06250 O 0
Cl 0.00000 0.00000 0.00000 Cl 0
H 0.05100 0.12200 0.56400 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:19+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
;
2024-08-02T12:21:44+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh6' -> 'O-h6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012467
