#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004310.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_9004310
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Structure and hydrogen bonding in inderborite, a heteropolyhedral sheet
 structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              533
_journal_page_last               539
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'B6 Ca H22 Mg O22'
_chemical_name_mineral           Inderborite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.137
_cell_length_b                   7.433
_cell_length_c                   19.234
_cell_volume                     1735.160
_database_code_amcsd             0005383
_exptl_crystal_density_diffrn    1.927
_cod_original_formula_sum        'Mg Ca B6 O22 H22'
_cod_database_code               9004310
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.00000 0.00000 0.00000 ? Mg 0
Ca 0.00000 0.21603 0.25000 ? Ca 0
B1 0.09960 0.95790 0.14969 ? B 0
B2 0.40490 0.35130 0.14216 ? B 0
B3 0.05530 0.63670 0.16590 ? B 0
O1 -0.01566 -0.01470 0.16342 ? O 0
O-h2 0.12220 0.00840 0.07619 ? O 0
O-h3 0.16100 0.07040 0.19957 ? O 0
O4 0.13300 0.76740 0.16103 ? O 0
O5 -0.05450 0.66670 0.15821 ? O 0
O-h6 0.08620 0.45950 0.17832 ? O 0
O-h7 0.29878 0.37760 0.17594 ? O 0
O-h8 0.38810 0.36330 0.06469 ? O 0
OW9 0.44230 0.74710 0.03743 ? O 0
OW10 0.36040 0.82760 0.16832 ? O 0
OW11 0.16420 0.45070 0.02170 ? O 0
H1 0.19600 -0.02000 0.06400 0.05080 H 0
H2 0.21300 0.15800 0.18400 0.05080 H 0
H3 0.16380 0.44400 0.17500 0.05080 H 0
H4 0.30700 0.42000 0.22240 0.05080 H 0
H5 0.36700 0.25000 0.04500 0.05080 H 0
H6 0.41100 0.74800 0.08270 0.05080 H 0
H7 0.40600 0.84900 0.01800 0.05080 H 0
H8 0.28320 0.80600 0.17200 0.05080 H 0
H9 0.36900 0.95500 0.16800 0.05080 H 0
H10 0.11900 0.39900 0.05600 0.05080 H 0
H11 0.23100 0.48500 0.04500 0.05080 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:56+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
;
2024-08-02T12:20:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh6' -> 'O-h6'
'Oh7' -> 'O-h7'
'Oh8' -> 'O-h8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005383
