data_NaLa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.26
_cell_length_b   12.26
_cell_length_c   12.26
_cell_angle_alpha   17.09
_cell_angle_beta   17.09
_cell_angle_gamma   17.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLa2Bi
_chemical_formula_sum   'Na1 La2 Bi1'
_cell_volume   138.88
_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  Na3  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.83  1.0
  La  La2  1  0.0  0.0  0.41  1.0
  Bi  Bi0  1  0.0  0.0  0.12  1.0

data_NaLa2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   3.64
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLa2Bi
_chemical_formula_sum   'Na2 La4 Bi2'
_cell_volume   277.77
_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  0.0  1.0
  La  La1  2  0.0  0.0  0.17  1.0
  La  La2  2  0.0  0.0  0.59  1.0
  Bi  Bi3  2  0.0  0.0  0.88  1.0

Na La La Bi
Na La La Bi 0 3 o o o 0 1 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 