#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000683.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_9000683
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
_publ_section_title
;
 Hilgardite, Ca2[B5O9]Cl*H2O: a piezoelectric zeolite-type pentaborate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              187
_journal_page_last               195
_journal_volume                  64
_journal_year                    1979
_chemical_compound_source
'Choctow Salt Dome, Iberville Parish, Louisiana, USA'
_chemical_formula_sum            'B5 Ca2 Cl H2 O10'
_chemical_name_mineral           Hilgardite-4M
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'A -2ya'
_symmetry_space_group_name_H-M   'A 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.06
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.438
_cell_length_b                   11.318
_cell_length_c                   6.318
_cell_volume                     817.898
_database_code_amcsd             0000696
_exptl_crystal_density_diffrn    2.694
_cod_original_formula_sum        'Ca2 Cl B5 O10 H2'
_cod_database_code               9000683
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.25023 0.00000 ? Ca 0
Ca2 0.27346 0.47081 0.84144 ? Ca 0
Cl 0.02385 0.49169 0.90054 ? Cl 0
B1 0.26040 0.19510 0.64600 ? B 0
B2 0.27100 0.02800 0.88330 ? B 0
B3 0.22520 0.30650 0.32080 ? B 0
B4 0.33610 0.22960 0.00830 ? B 0
B5 0.06020 0.25730 0.54150 ? B 0
O1 0.26680 0.06520 0.67790 ? O 0
O2 0.34580 0.25650 0.78130 ? O 0
O3 0.14110 0.23670 0.69810 ? O 0
O4 0.28940 0.21210 0.42680 ? O 0
O5 0.29530 0.10550 0.04290 ? O 0
O6 0.44940 0.24360 0.11340 ? O 0
O7 0.25280 0.31380 0.09910 ? O 0
O8 0.24790 0.41610 0.44620 ? O 0
O9 0.09490 0.28340 0.33890 ? O 0
OW 0.01010 0.04920 0.90920 ? O 0
H1 0.03400 0.02600 0.78900 0.05319 H 0
H2 0.04100 0.49500 0.52100 0.13045 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
;
2023-05-10T18:46:37+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 0000696
