data_TiBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   26.57
_cell_angle_beta   26.57
_cell_angle_gamma   26.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBSb2
_chemical_formula_sum   'Ti1 B1 Sb2'
_cell_volume   72.87
_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  0.77  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.86  1.0
  Sb  Sb2  1  0.0  0.0  0.69  1.0

data_TiBSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   3.42
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBSb2
_chemical_formula_sum   'Ti2 B2 Sb4'
_cell_volume   145.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.23  1.0
  B  B1  2  -0.0  0.0  0.0  1.0
  Sb  Sb2  2  -0.0  0.0  0.31  1.0
  Sb  Sb3  2  -0.0  0.0  0.14  1.0

Ti B Sb Sb
Ti B Sb Sb 0 3 o o o 0 2 o o o 1 2 o o - 