data_NaLiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   139.12
_cell_angle_beta   139.12
_cell_angle_gamma   59.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiBi
_chemical_formula_sum   'Na1 Li1 Bi1'
_cell_volume   77.52
_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  0.55  1.0
  Li  Li1  1  0.0  0.0  0.46  1.0
  Bi  Bi0  1  0.0  0.0  0.73  1.0

data_NaLiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   119.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiBi
_chemical_formula_sum   'Na2 Li2 Bi2'
_cell_volume   155.04
_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  0.45  1.0
  Li  Li1  2  0.0  0.0  0.54  1.0
  Bi  Bi2  2  0.0  0.0  0.27  1.0

Na Li Bi
Na Li Bi 0 1 o o o 0 2 o o o 