data_BaNi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   42.82
_cell_angle_beta   42.82
_cell_angle_gamma   42.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Bi
_chemical_formula_sum   'Ba1 Ni2 Bi1'
_cell_volume   99.59
_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  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.67  1.0
  Ni  Ni3  1  0.0  0.0  0.19  1.0
  Bi  Bi1  1  0.0  0.0  0.43  1.0

data_BaNi2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.84
_cell_length_b   4.52
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   114.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNi2Bi
_chemical_formula_sum   'Ba2 Ni4 Bi2'
_cell_volume   199.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  -0.0  0.0  0.19  1.0
  Ni  Ni2  2  -0.0  0.0  0.67  1.0
  Bi  Bi3  2  -0.0  0.0  0.43  1.0

Ba Ni Ni Bi