data_Ba2LaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   132.85
_cell_angle_beta   132.85
_cell_angle_gamma   68.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaGe
_chemical_formula_sum   'Ba2 La1 Ge1'
_cell_volume   143.45
_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  0.34  1.0
  Ba  Ba1  1  0.0  0.59  0.67  1.0
  La  La3  1  0.59  0.0  0.67  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Ba2LaGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.48
_cell_angle_alpha   113.58
_cell_angle_beta   113.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaGe
_chemical_formula_sum   'Ba2 La1 Ge1'
_cell_volume   143.45
_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  0.66  0.0  0.66  1.0
  Ba  Ba1  1  0.92  0.59  0.92  1.0
  La  La2  1  0.33  0.0  0.92  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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