data_TiCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   134.42
_cell_angle_beta   134.42
_cell_angle_gamma   66.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Sb
_chemical_formula_sum   'Ti1 Cu2 Sb1'
_cell_volume   64.13
_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
  Cu  Cu0  1  0.95  0.0  0.11  1.0
  Cu  Cu1  1  0.0  0.0  0.21  1.0
  Sb  Sb2  1  0.0  0.95  0.11  1.0

data_TiCu2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.04
_cell_angle_alpha   112.79
_cell_angle_beta   112.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Sb
_chemical_formula_sum   'Ti1 Cu2 Sb1'
_cell_volume   64.13
_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
  Cu  Cu1  1  0.11  0.16  0.16  1.0
  Cu  Cu2  1  0.21  0.21  0.21  1.0
  Sb  Sb3  1  0.16  0.11  0.16  1.0

Ti Cu Cu Sb