data_Ta2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NiSb
_chemical_formula_sum   'Ta2 Ni1 Sb1'
_cell_volume   69.75
_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
  Ta  Ta2  1  0.94  0.0  0.0  1.0
  Ta  Ta3  1  0.94  0.0  0.66  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.83  1.0

data_Ta2NiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NiSb
_chemical_formula_sum   'Ta2 Ni1 Sb1'
_cell_volume   69.75
_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
  Ta  Ta0  1  0.94  0.0  0.0  1.0
  Ta  Ta1  1  0.94  0.0  0.66  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.83  1.0

Ta Ta Ni Sb
Ta Ta Ni Sb 0 2 + o o 0 3 + o - 1 3 + o o 2 3 o o - 