#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/95/9009572.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_9009572
loop_
_publ_author_name
'Dal Negro, A.'
'Tadini, C.'
_publ_section_title
;
 Refinement of the crystal structure of fluoborite, Mg3(F,OH)3(BO3)
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              94
_journal_page_last               100
_journal_volume                  21
_journal_year                    1974
_chemical_compound_source        'Nocera, Italy'
_chemical_formula_sum            'B F3 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                   8.827
_cell_length_b                   8.827
_cell_length_c                   3.085
_cell_formula_units_Z            2
_cell_volume                     208.167
_database_code_amcsd             0015645
_exptl_crystal_density_diffrn    3.011
_cod_original_formula_sum        'Mg3 F3 B O3'
_cod_database_code               9009572
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
Mg 0.00799 0.00681 0.00526 0.00385 0.00000 0.00000
F 0.01303 0.00888 0.00733 0.00681 0.00000 0.00000
B 0.00651 0.00651 0.00381 0.00326 0.00000 0.00000
O 0.00711 0.00562 0.00641 0.00266 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
Mg 0.36680 0.02970 0.25000 0.00659
F 0.29820 0.20890 0.25000 0.00912
B 0.33333 0.66667 0.25000 0.00557
O 0.44950 0.84560 0.25000 0.00659
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015645
