data_TiSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   153.4
_cell_angle_beta   146.35
_cell_angle_gamma   43.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2Se
_chemical_formula_sum   'Ti1 Sb2 Se1'
_cell_volume   94.51
_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
  Sb  Sb0  1  0.0  0.1  0.21  1.0
  Sb  Sb1  1  0.67  0.0  0.53  1.0
  Se  Se2  1  0.0  0.0  0.74  1.0

data_TiSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.2
_cell_length_c   7.26
_cell_angle_alpha   106.83
_cell_angle_beta   103.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2Se
_chemical_formula_sum   'Ti1 Sb2 Se1'
_cell_volume   94.51
_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  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.53  0.87  1.0
  Sb  Sb2  1  0.9  0.11  0.11  1.0
  Se  Se3  1  0.0  0.74  0.74  1.0

Ti Sb Sb Se