data_BaNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   6.25
_cell_angle_alpha   113.75
_cell_angle_beta   113.75
_cell_angle_gamma   43.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiBi2
_chemical_formula_sum   'Ba1 Ni1 Bi2'
_cell_volume   127.81
_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  0.74  0.0  0.43  1.0
  Ni  Ni3  1  0.85  0.0  0.85  1.0
  Bi  Bi1  1  0.02  0.0  0.03  1.0
  Bi  Bi2  1  0.24  0.0  0.78  1.0

data_BaNiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   5.74
_cell_length_c   6.25
_cell_angle_alpha   113.75
_cell_angle_beta   90.0
_cell_angle_gamma   111.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiBi2
_chemical_formula_sum   'Ba1 Ni1 Bi2'
_cell_volume   127.81
_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  0.26  0.57  1.0
  Ni  Ni1  1  0.0  0.15  0.15  1.0
  Bi  Bi2  1  0.0  0.76  0.22  1.0
  Bi  Bi3  1  0.0  0.98  0.97  1.0

Ba Ni Bi Bi