data_Ba2CdGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   8.39
_cell_angle_alpha   104.13
_cell_angle_beta   104.13
_cell_angle_gamma   52.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdGe
_chemical_formula_sum   'Ba2 Cd1 Ge1'
_cell_volume   173.65
_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  0.67  0.0  0.37  1.0
  Ba  Ba1  1  0.38  0.0  0.7  1.0
  Cd  Cd2  1  0.52  0.0  0.04  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

data_Ba2CdGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   5.2
_cell_length_c   8.39
_cell_angle_alpha   104.13
_cell_angle_beta   90.0
_cell_angle_gamma   116.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdGe
_chemical_formula_sum   'Ba2 Cd1 Ge1'
_cell_volume   173.65
_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  0.33  0.63  1.0
  Ba  Ba1  1  0.0  0.62  0.3  1.0
  Cd  Cd2  1  0.0  0.48  0.96  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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