# generated using pymatgen
data_TiFeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61932080
_cell_length_b   5.61932080
_cell_length_c   5.61932080
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSe
_chemical_formula_sum   'Ti4 Fe4 Se4'
_cell_volume   177.43997940
_cell_formula_units_Z   4
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  0.00000000  0.00000000  0.50000000  1
  Ti  Ti1  1  0.00000000  0.50000000  0.00000000  1
  Ti  Ti2  1  0.50000000  0.00000000  0.00000000  1
  Ti  Ti3  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe4  1  0.75000000  0.75000000  0.75000000  1
  Fe  Fe5  1  0.75000000  0.25000000  0.25000000  1
  Fe  Fe6  1  0.25000000  0.75000000  0.25000000  1
  Fe  Fe7  1  0.25000000  0.25000000  0.75000000  1
  Se  Se8  1  0.00000000  0.00000000  0.00000000  1
  Se  Se9  1  0.00000000  0.50000000  0.50000000  1
  Se  Se10  1  0.50000000  0.00000000  0.50000000  1
  Se  Se11  1  0.50000000  0.50000000  0.00000000  1
