data_TiNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   39.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiSb2
_chemical_formula_sum   'Ti1 Ni1 Sb2'
_cell_volume   76.13
_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  0.74  1.0
  Ni  Ni0  1  0.03  0.0  0.36  1.0
  Sb  Sb1  1  0.0  0.0  0.02  1.0
  Sb  Sb2  1  0.03  0.0  0.09  1.0

data_TiNiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.06
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   109.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiSb2
_chemical_formula_sum   'Ti1 Ni1 Sb2'
_cell_volume   76.13
_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  0.26  0.0  0.26  1.0
  Ni  Ni1  1  0.64  0.03  0.64  1.0
  Sb  Sb2  1  0.91  0.03  0.91  1.0
  Sb  Sb3  1  0.98  0.0  0.98  1.0

Ti Ni Sb Sb
Ti Ni Sb Sb 0 2 o o + 1 3 o o o 2 3 o o o 