data_Ba2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   150.15
_cell_angle_beta   150.15
_cell_angle_gamma   42.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ge
_chemical_formula_sum   'Ba2 Ge1'
_cell_volume   131.63
_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  0.78  1.0
  Ba  Ba1  1  0.0  0.0  0.32  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Ba2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   111.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Ge
_chemical_formula_sum   'Ba4 Ge2'
_cell_volume   263.27
_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  0.28  0.5  0.78  1.0
  Ba  Ba1  2  0.32  0.0  0.32  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0

Ba Ba Ge
Ba Ba Ge 0 2 o o + 1 2 o o o 