data_BaGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   5.36
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2Bi
_chemical_formula_sum   'Ba1 Ge2 Bi1'
_cell_volume   118.86
_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
  Ge  Ge2  1  0.62  0.68  0.86  1.0
  Ge  Ge3  1  0.81  0.68  0.58  1.0
  Bi  Bi1  1  0.72  0.0  0.22  1.0

data_BaGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.36
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2Bi
_chemical_formula_sum   'Ba1 Ge2 Bi1'
_cell_volume   118.86
_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
  Ge  Ge1  1  0.62  0.68  0.86  1.0
  Ge  Ge2  1  0.81  0.68  0.58  1.0
  Bi  Bi3  1  0.72  0.0  0.22  1.0

Ba Ge Ge Bi
Ba Ge Ge Bi 0 3 - o o 1 2 o o o 