data_TiGaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   143.77
_cell_angle_beta   139.05
_cell_angle_gamma   55.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSb
_chemical_formula_sum   'Ti1 Ga1 Sb1'
_cell_volume   56.82
_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  0.0  0.2  1.0
  Ga  Ga0  1  0.0  0.0  0.21  1.0
  Sb  Sb1  1  0.0  0.0  0.28  1.0

data_TiGaSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.7
_cell_length_c   5.29
_cell_angle_alpha   110.47
_cell_angle_beta   108.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSb
_chemical_formula_sum   'Ti1 Ga1 Sb1'
_cell_volume   56.82
_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  0.8  0.8  0.8  1.0
  Ga  Ga1  1  0.79  0.79  0.79  1.0
  Sb  Sb2  1  0.72  0.72  0.72  1.0

Ti Ga Sb
Ti Ga Sb 0 1 o o o 0 2 o o o 1 2 o o o 