data_global
_chemical_name_mineral 'Wangdaodeite'
loop_
_publ_author_name
'Tschauner O'
'Ma C'
'Newville M G'
'Lanzirotti A'
_journal_name_full 'Minerals'
_journal_volume 10 
_journal_year 2020
_journal_page_first 
_journal_page_last 1072
_publ_section_title
;
 Structure analysis of natural wangdaodeite - LiNbO3-type FeTiO3
;
_database_code_amcsd 0020928
_chemical_compound_source 'Ries impact structure, Germany'
_chemical_formula_sum '(Fe.92 Mn.08) Ti O3'
_cell_length_a 5.148
_cell_length_b 5.148
_cell_length_c 13.649
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 313.263
_exptl_crystal_density_diffrn      4.823
_symmetry_space_group_name_H-M 'R -3'
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