data_Ba2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   44.22
_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   143.61
_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  0.0  0.18  1.0
  Ba  Ba1  1  0.36  0.0  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.14  1.0
  Sb  Sb3  1  0.36  0.0  0.05  1.0

data_Ba2NiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.98
_cell_length_c   6.61
_cell_angle_alpha   112.11
_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   143.61
_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  0.18  0.18  1.0
  Ba  Ba1  1  0.64  0.31  0.31  1.0
  Ni  Ni2  1  0.0  0.14  0.14  1.0
  Sb  Sb3  1  0.64  0.05  0.05  1.0

Ba Ba Ni Sb