data_TaNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   129.78
_cell_angle_beta   128.41
_cell_angle_gamma   74.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Sb
_chemical_formula_sum   'Ta1 Ni2 Sb1'
_cell_volume   60.85
_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  Ta3  1  0.0  0.0  0.73  1.0
  Ni  Ni0  1  0.0  0.04  0.88  1.0
  Ni  Ni1  1  0.99  0.0  0.85  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_TaNi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.09
_cell_length_c   4.7
_cell_angle_alpha   115.8
_cell_angle_beta   115.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Sb
_chemical_formula_sum   'Ta1 Ni2 Sb1'
_cell_volume   60.85
_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  0.27  0.27  0.27  1.0
  Ni  Ni1  1  0.12  0.16  0.16  1.0
  Ni  Ni2  1  0.14  0.15  0.14  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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