data_BaLaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   122.47
_cell_angle_beta   122.47
_cell_angle_gamma   85.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaBi2
_chemical_formula_sum   'Ba1 La1 Bi2'
_cell_volume   145.33
_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
  La  La3  1  0.0  0.0  0.38  1.0
  Bi  Bi1  1  0.88  0.0  0.19  1.0
  Bi  Bi2  1  0.0  0.88  0.19  1.0

data_BaLaBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   132.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLaBi2
_chemical_formula_sum   'Ba2 La2 Bi4'
_cell_volume   290.65
_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
  La  La1  2  0.12  0.5  0.62  1.0
  Bi  Bi2  4  0.25  0.44  0.69  1.0

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