data_Ti2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   33.22
_cell_angle_beta   33.22
_cell_angle_gamma   33.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsSe
_chemical_formula_sum   'Ti2 As1 Se1'
_cell_volume   72.33
_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  0.78  1.0
  Ti  Ti3  1  0.0  0.0  0.54  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.16  1.0

data_Ti2AsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   3.7
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   109.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2AsSe
_chemical_formula_sum   'Ti4 As2 Se2'
_cell_volume   144.67
_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+1/2, y+1/2, z'
  4  '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  0.46  1.0
  Ti  Ti1  2  -0.0  0.0  0.22  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.84  1.0

Ti Ti As Se
Ti Ti As Se 0 1 o o o 0 2 o o + 2 3 o o o 