data_Ba2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   5.53
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiBi
_chemical_formula_sum   'Ba2 Ni1 Bi1'
_cell_volume   139.06
_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  0.23  0.0  0.82  1.0
  Ba  Ba1  1  0.23  0.76  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.76  0.82  1.0

data_Ba2NiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.53
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiBi
_chemical_formula_sum   'Ba2 Ni1 Bi1'
_cell_volume   139.06
_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  0.23  0.0  0.82  1.0
  Ba  Ba1  1  0.23  0.76  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.76  0.82  1.0

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