data_BaCdGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdGe
_chemical_formula_sum   'Ba2 Cd2 Ge2'
_cell_volume   189.69
_cell_formula_units_Z   2
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  Ba4  1  0.0  0.0  0.0  1.0
  Ba  Ba5  1  0.0  0.0  0.81  1.0
  Cd  Cd2  1  0.0  0.75  0.22  1.0
  Cd  Cd3  1  0.38  0.38  0.41  1.0
  Ge  Ge0  1  0.38  0.38  0.22  1.0
  Ge  Ge1  1  0.0  0.75  0.41  1.0

data_BaCdGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdGe
_chemical_formula_sum   'Ba2 Cd2 Ge2'
_cell_volume   189.69
_cell_formula_units_Z   2
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
  Ba  Ba1  1  0.0  0.0  0.81  1.0
  Cd  Cd2  1  -0.0  0.75  0.22  1.0
  Cd  Cd3  1  0.38  0.38  0.41  1.0
  Ge  Ge4  1  -0.0  0.75  0.41  1.0
  Ge  Ge5  1  0.38  0.38  0.22  1.0

Ba Ba Cd Cd Ge Ge
Ba Ba Cd Cd Ge Ge 0 1 o o - 2 5 o o o 3 4 o o o 