# generated using pymatgen
data_TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79277486
_cell_length_b   3.79276391
_cell_length_c   9.75627755
_cell_angle_alpha   89.99987214
_cell_angle_beta   90.00026503
_cell_angle_gamma   89.99318259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeO4
_chemical_formula_sum   'Ti2 Fe2 O8'
_cell_volume   140.34502319
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.49999800  0.99999900  0.74999900  1.0
  Ti  Ti1  1  0.99999700  0.49999900  0.25000000  1.0
  Fe  Fe2  1  0.50000100  0.50000100  0.50000000  1.0
  Fe  Fe3  1  0.00000500  0.00000200  0.00000000  1.0
  O  O4  1  0.50000500  0.00000000  0.95554900  1.0
  O  O5  1  0.00000100  0.50000000  0.45608200  1.0
  O  O6  1  0.49999900  0.00000100  0.54392100  1.0
  O  O7  1  0.00000000  0.50000200  0.04445100  1.0
  O  O8  1  0.49999800  0.50000000  0.29659000  1.0
  O  O9  1  0.99999900  0.99999900  0.79554800  1.0
  O  O10  1  0.99999800  0.00000000  0.20444800  1.0
  O  O11  1  0.49999900  0.49999900  0.70341300  1.0