data_Ti2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.77
_cell_angle_alpha   101.14
_cell_angle_beta   101.14
_cell_angle_gamma   40.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeSe
_chemical_formula_sum   'Ti2 Fe1 Se1'
_cell_volume   62.37
_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  Ti2  1  0.35  0.0  0.55  1.0
  Ti  Ti3  1  0.12  0.0  0.12  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.74  0.0  0.33  1.0

data_Ti2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.51
_cell_length_c   4.77
_cell_angle_alpha   101.14
_cell_angle_beta   90.0
_cell_angle_gamma   110.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeSe
_chemical_formula_sum   'Ti2 Fe1 Se1'
_cell_volume   62.37
_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  0.65  0.45  1.0
  Ti  Ti1  1  0.0  0.88  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.26  0.67  1.0

Ti Ti Fe Se