data_Ti2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   140.28
_cell_angle_beta   122.64
_cell_angle_gamma   72.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlSe
_chemical_formula_sum   'Ti2 Al1 Se1'
_cell_volume   66.5
_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  0.7  0.0  0.12  1.0
  Ti  Ti3  1  0.0  0.41  0.93  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.06  1.0

data_Ti2AlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.81
_cell_length_c   5.01
_cell_angle_alpha   118.68
_cell_angle_beta   109.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlSe
_chemical_formula_sum   'Ti2 Al1 Se1'
_cell_volume   66.5
_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  0.07  0.47  0.47  1.0
  Ti  Ti1  1  0.58  0.88  0.58  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.94  0.94  0.94  1.0

Ti Ti Al Se