#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017768.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_9017768
loop_
_publ_author_name
'Tschauner, O.'
'Ma, C.'
'Newville, M. G.'
'Lanzirotti, A.'
_publ_section_title
;
 Structure analysis of natural wangdaodeite - LiNbO3-type FeTiO3
;
_journal_name_full               Minerals
_journal_page_last               1072
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Ries impact structure, Germany'
_chemical_formula_sum            'Fe0.92 Mn0.08 O3 Ti'
_chemical_name_mineral           Wangdaodeite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.148
_cell_length_b                   5.148
_cell_length_c                   13.649
_cell_formula_units_Z            6
_cell_volume                     313.263
_database_code_amcsd             0020928
_exptl_crystal_density_diffrn    4.823
_cod_data_source_file            inputs/fixed/downloads/18/18732.cif
_cod_data_source_block           18732
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe.92 Mn.08) Ti O3'
_cod_database_code               9017768
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.28400 0.92000 0.01500
Mn 0.00000 0.00000 0.28400 0.08000 0.01500
Ti 0.00000 0.00000 0.00120 1.00000 0.03000
O 0.31490 0.02500 0.24400 1.00000 0.00300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020928