data_TiCo2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.22
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   91.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Sb
_chemical_formula_sum   'Ti1 Co2 Sb1'
_cell_volume   61.67
_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
  Co  Co0  1  0.01  0.11  0.1  1.0
  Co  Co1  1  0.77  0.11  0.89  1.0
  Sb  Sb2  1  0.39  0.0  0.5  1.0

data_TiCo2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.22
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   91.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Sb
_chemical_formula_sum   'Ti1 Co2 Sb1'
_cell_volume   61.67
_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
  Co  Co1  1  0.01  0.11  0.1  1.0
  Co  Co2  1  0.77  0.11  0.89  1.0
  Sb  Sb3  1  0.39  0.0  0.5  1.0

Ti Co Co Sb
Ti Co Co Sb 0 1 o o o 0 2 - o - 0 3 o o o 0 3 o o - 1 3 o o o 1 3 - o o 2 3 + o o 2 3 o o o 3 3 + o o 