data_TiSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   135.81
_cell_angle_beta   135.81
_cell_angle_gamma   64.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Se
_chemical_formula_sum   'Ti1 Si2 Se1'
_cell_volume   65.5
_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  Ti3  1  0.0  0.0  0.36  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.94  0.0  0.18  1.0
  Se  Se0  1  0.0  0.94  0.18  1.0

data_TiSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.15
_cell_angle_alpha   112.1
_cell_angle_beta   112.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Se
_chemical_formula_sum   'Ti1 Si2 Se1'
_cell_volume   65.5
_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  0.64  0.0  0.64  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.82  0.0  0.76  1.0
  Se  Se3  1  0.76  0.94  0.76  1.0

Ti Si Si Se