data_Ti2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiSe
_chemical_formula_sum   'Ti2 Ni1 Se1'
_cell_volume   60.72
_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  0.0  0.0  0.12  1.0
  Ti  Ti3  1  0.22  0.0  0.19  1.0
  Ni  Ni0  1  0.0  0.0  0.05  1.0
  Se  Se1  1  0.22  0.0  0.36  1.0

data_Ti2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiSe
_chemical_formula_sum   'Ti2 Ni1 Se1'
_cell_volume   60.72
_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  0.12  1.0
  Ti  Ti1  1  0.22  0.0  0.19  1.0
  Ni  Ni2  1  0.0  0.0  0.05  1.0
  Se  Se3  1  0.22  0.0  0.36  1.0

Ti Ti Ni Se
Ti Ti Ni Se 0 2 o o o 0 1 o o o 1 3 o o o 