data_Ti2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   136.21
_cell_angle_beta   114.58
_cell_angle_gamma   82.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiSe
_chemical_formula_sum   'Ti2 Bi1 Se1'
_cell_volume   81.62
_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  0.77  0.3  1.0
  Ti  Ti3  1  0.91  0.0  0.56  1.0
  Bi  Bi0  1  0.0  0.0  0.86  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Ti2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   65.42
_cell_angle_beta   68.11
_cell_angle_gamma   68.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiSe
_chemical_formula_sum   'Ti2 Bi1 Se1'
_cell_volume   81.62
_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  0.09  0.56  1.0
  Ti  Ti1  1  0.77  -0.0  0.54  1.0
  Bi  Bi2  1  0.0  0.0  0.86  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ti Ti Bi Se