data_BaGeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   142.09
_cell_angle_beta   128.17
_cell_angle_gamma   65.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeBi2
_chemical_formula_sum   'Ba1 Ge1 Bi2'
_cell_volume   131.65
_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  0.85  0.51  1.0
  Ge  Ge3  1  0.0  0.0  0.22  1.0
  Bi  Bi1  1  0.0  0.0  0.04  1.0
  Bi  Bi2  1  0.12  0.0  0.16  1.0

data_BaGeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   5.69
_cell_length_c   6.51
_cell_angle_alpha   115.92
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeBi2
_chemical_formula_sum   'Ba1 Ge1 Bi2'
_cell_volume   131.65
_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  0.49  0.34  0.34  1.0
  Ge  Ge1  1  0.78  0.78  0.78  1.0
  Bi  Bi2  1  0.96  0.84  0.96  1.0
  Bi  Bi3  1  0.96  0.96  0.96  1.0

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