#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/22/9002258.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_9002258
loop_
_publ_author_name
'Camara, F.'
'Ottolini, L.'
_publ_section_title
;
 New data on the crystal-chemistry of fluoborite
 by means of SREF, SIMS and EMP analysis
 Sample: Fbor HV-43 n.3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              103
_journal_page_last               107
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'B F3 H3 Mg3 O3'
_chemical_name_mineral           Fluoborite
_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_length_a                   8.8602
_cell_length_b                   8.8602
_cell_length_c                   3.1021
_cell_formula_units_Z            2
_cell_volume                     210.898
_database_code_amcsd             0002342
_exptl_crystal_density_diffrn    3.019
_cod_original_formula_sum        'B Mg3 H3 O3 F3'
_cod_database_code               9002258
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B 0.00462 0.00462 0.00453 0.00230 0.00000 0.00000
Mg 0.00719 0.00629 0.00607 0.00364 0.00000 0.00000
O 0.00611 0.00480 0.00720 0.00206 0.00000 0.00000
F 0.01655 0.01005 0.00771 0.00916 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B 0.66667 0.33333 0.75000 ?
Mg 0.36902 0.03119 0.25000 ?
H 0.16700 0.11100 0.25000 0.05497
O 0.55233 0.15487 0.75000 ?
F 0.29646 0.20828 0.25000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002342
