data_Ba2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.75
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiSb
_chemical_formula_sum   'Ba2 Ni1 Sb1'
_cell_volume   151.63
_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  0.96  0.0  0.85  1.0
  Ba  Ba1  1  0.76  0.37  0.35  1.0
  Ni  Ni2  1  0.31  0.0  0.93  1.0
  Sb  Sb3  1  0.26  0.37  0.91  1.0

data_Ba2NiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   4.77
_cell_length_c   6.97
_cell_angle_alpha   105.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiSb
_chemical_formula_sum   'Ba2 Ni1 Sb1'
_cell_volume   151.63
_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  0.0  0.04  0.15  1.0
  Ba  Ba1  1  0.63  0.24  0.65  1.0
  Ni  Ni2  1  0.0  0.69  0.07  1.0
  Sb  Sb3  1  0.63  0.74  0.09  1.0

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