data_BaTaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   5.07
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaSb2
_chemical_formula_sum   'Ba1 Ta1 Sb2'
_cell_volume   107.32
_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
  Ba  Ba0  1  0.02  0.0  0.62  1.0
  Ta  Ta3  1  0.02  0.54  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.54  0.62  1.0

data_BaTaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.07
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaSb2
_chemical_formula_sum   'Ba1 Ta1 Sb2'
_cell_volume   107.32
_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
  Ba  Ba0  1  0.02  0.0  0.62  1.0
  Ta  Ta1  1  0.02  0.54  -0.0  1.0
  Sb  Sb2  1  -0.0  0.54  0.62  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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