data_BaNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.37
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiBi2
_chemical_formula_sum   'Ba1 Ni1 Bi2'
_cell_volume   118.95
_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  0.5  0.0  0.87  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.59  0.18  0.06  1.0
  Bi  Bi2  1  0.41  0.18  0.67  1.0

data_BaNiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.75
_cell_length_c   6.0
_cell_angle_alpha   107.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiBi2
_chemical_formula_sum   'Ba1 Ni1 Bi2'
_cell_volume   118.95
_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  0.5  0.13  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.82  0.41  0.94  1.0
  Bi  Bi3  1  0.82  0.59  0.33  1.0

Ba Ni Bi Bi