data_TiAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Se
_chemical_formula_sum   'Ti1 Al2 Se1'
_cell_volume   70.46
_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
  Al  Al0  1  0.01  0.0  0.88  1.0
  Al  Al1  1  0.01  0.0  0.32  1.0
  Se  Se2  1  0.0  0.0  0.1  1.0

data_TiAl2Se
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.01
_cell_length_b   4.29
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TiAl2Se
_chemical_formula_sum   'Ti2 Al4 Se2'
_cell_volume   140.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.12  1.0
  Al  Al2  2  0.0  0.0  0.68  1.0
  Se  Se3  2  0.0  0.0  0.9  1.0

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