data_TiFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.94
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Se
_chemical_formula_sum   'Ti1 Fe2 Se1'
_cell_volume   55.35
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.97  0.12  1.0
  Fe  Fe1  1  0.66  0.0  0.12  1.0
  Se  Se2  1  0.66  0.97  0.0  1.0

data_TiFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.94
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Se
_chemical_formula_sum   'Ti1 Fe2 Se1'
_cell_volume   55.35
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  -0.0  0.97  0.12  1.0
  Fe  Fe2  1  0.66  0.0  0.12  1.0
  Se  Se3  1  0.66  0.97  -0.0  1.0

Ti Fe Fe Se
Ti Fe Fe Se 0 1 o - o 2 3 o - o 