data_TiIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.13
_cell_angle_alpha   113.12
_cell_angle_beta   113.12
_cell_angle_gamma   31.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Se
_chemical_formula_sum   'Ti1 In2 Se1'
_cell_volume   90.55
_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  0.53  0.0  0.25  1.0
  In  In0  1  0.32  0.0  0.2  1.0
  In  In1  1  0.25  0.0  0.44  1.0
  Se  Se2  1  0.32  0.0  0.14  1.0

data_TiIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.13
_cell_length_c   6.08
_cell_angle_alpha   113.12
_cell_angle_beta   105.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Se
_chemical_formula_sum   'Ti1 In2 Se1'
_cell_volume   90.55
_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  0.25  0.53  1.0
  In  In1  1  0.0  0.2  0.32  1.0
  In  In2  1  0.0  0.44  0.25  1.0
  Se  Se3  1  0.0  0.14  0.32  1.0

Ti In In Se
Ti In In Se 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 