data_Na2TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45
_cell_length_b   11.45
_cell_length_c   11.45
_cell_angle_alpha   16.72
_cell_angle_beta   16.72
_cell_angle_gamma   16.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiBi
_chemical_formula_sum   'Na2 Ti1 Bi1'
_cell_volume   108.29
_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  Na1  1  0.0  0.0  0.39  1.0
  Na  Na2  1  0.0  0.0  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.92  1.0

data_Na2TiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   3.33
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TiBi
_chemical_formula_sum   'Na4 Ti2 Bi2'
_cell_volume   216.58
_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  0.54  1.0
  Na  Na1  2  0.0  0.0  0.61  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.08  1.0

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