data_TiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   105.73
_cell_angle_beta   105.73
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2
_chemical_formula_sum   'Ti2 Sb4'
_cell_volume   131.26
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.45  1.0
  Ti  Ti5  1  0.0  0.0  0.35  1.0
  Sb  Sb0  1  0.34  0.03  0.0  1.0
  Sb  Sb1  1  0.03  0.34  0.9  1.0
  Sb  Sb2  1  0.34  0.97  0.9  1.0
  Sb  Sb3  1  0.03  0.39  0.0  1.0

data_TiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   105.73
_cell_angle_beta   105.73
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2
_chemical_formula_sum   'Ti2 Sb4'
_cell_volume   131.26
_cell_formula_units_Z   2
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  0.35  0.35  0.35  1.0
  Ti  Ti1  1  0.45  0.45  0.45  1.0
  Sb  Sb2  1  0.57  0.93  0.9  1.0
  Sb  Sb3  1  0.66  0.97  -0.0  1.0
  Sb  Sb4  1  0.87  0.57  0.9  1.0
  Sb  Sb5  1  0.97  0.61  -0.0  1.0

Ti Ti Sb Sb Sb Sb