#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/54/9015431.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_9015431
loop_
_publ_author_name
'Takeuchi, Y.'
_publ_section_title
;
 The structure of fluoborite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              208
_journal_page_last               210
_journal_paper_doi               10.1107/S0365110X50000501
_journal_volume                  3
_journal_year                    1950
_chemical_compound_source        'Tallgruvan, Sweden'
_chemical_formula_sum            'B F0.87 H2.13 Mg3 O5.13'
_chemical_name_mineral           Hydroxylborite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.06
_cell_length_b                   9.06
_cell_length_c                   3.06
_cell_volume                     217.525
_database_code_amcsd             0009139
_exptl_crystal_density_diffrn    2.817
_cod_original_formula_sum        'Mg3 B O5.13 (F.87 H2.13)'
_cod_database_code               9015431
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-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
Mg 0.38100 0.03800 0.25000 1.00000 Mg 0
B 0.66667 0.33333 0.75000 1.00000 B 0
O 0.53700 0.15600 0.75000 1.00000 O 0
O-H 0.31000 0.21800 0.25000 0.71000 O 1
F 0.31000 0.21800 0.25000 0.29000 F 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
;
2023-05-10T18:56:04+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 0009139
