#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000759.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_9000759
loop_
_publ_author_name
'Mazzi, F.'
'Rossi, G.'
_publ_section_title
;
 The crystal structure of taramellite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              123
_journal_page_last               128
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        'Candoglia, Italy'
_chemical_formula_sum            'B2 Ba4 Cl0.89 Fe3 O29 Si8 Ti'
_chemical_name_mineral           Taramellite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.150
_cell_length_b                   13.946
_cell_length_c                   7.129
_cell_formula_units_Z            2
_cell_volume                     1207.966
_database_code_amcsd             0000772
_exptl_crystal_density_diffrn    4.142
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Ba4 (Fe3 Ti) Si8 B2 O29 Cl.89'
_cod_database_code               9000759
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 0.75000 0.25000 0.23940 1.00000
Ba2 0.25000 0.25000 0.46590 1.00000
Ba3 0.25000 0.47490 0.00700 1.00000
Fe 0.62950 0.50200 0.47650 0.75000
Ti 0.62950 0.50200 0.47650 0.25000
Si1 0.48940 0.36620 0.20480 1.00000
Si2 0.47360 0.64410 0.20730 1.00000
B 0.25000 0.65930 0.27730 1.00000
O1 0.50620 0.25000 0.22120 1.00000
O2 0.52070 0.75000 0.26840 1.00000
O3 0.25000 0.57670 0.40880 1.00000
O4 0.75000 0.57150 0.36230 1.00000
O5 0.53880 0.60920 0.01670 1.00000
O6 0.37980 0.40010 0.31350 1.00000
O7 0.60730 0.41100 0.26170 1.00000
O8 0.34560 0.64820 0.14790 1.00000
O9 0.49460 0.57220 0.37630 1.00000
O10 0.25000 0.75000 0.38030 1.00000
Cl 0.25000 0.25000 -0.00880 0.89000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000772
