data_NaNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiBi2
_chemical_formula_sum   'Na1 Ni1 Bi2'
_cell_volume   107.03
_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
  Na  Na2  1  0.0  0.0  0.83  1.0
  Ni  Ni3  1  0.87  0.87  0.53  1.0
  Bi  Bi0  1  0.0  0.0  0.98  1.0
  Bi  Bi1  1  0.87  0.87  0.69  1.0

data_NaNiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaNiBi2
_chemical_formula_sum   'Na2 Ni2 Bi4'
_cell_volume   214.07
_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
  Na  Na0  2  0.0  0.0  0.83  1.0
  Ni  Ni1  2  0.37  0.5  0.53  1.0
  Bi  Bi2  2  0.0  0.0  0.98  1.0
  Bi  Bi3  2  0.37  0.5  0.69  1.0

Na Ni Bi Bi
Na Ni Bi Bi 0 3 - - o 0 2 o o o 1 3 o o o 