data_Ba2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   7.36
_cell_angle_alpha   103.61
_cell_angle_beta   103.61
_cell_angle_gamma   48.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeB
_chemical_formula_sum   'Ba2 Ge1 B1'
_cell_volume   137.6
_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  Ba1  1  0.92  0.0  0.48  1.0
  Ba  Ba2  1  0.45  0.0  0.62  1.0
  Ge  Ge3  1  0.68  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2GeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   5.08
_cell_length_c   7.36
_cell_angle_alpha   103.61
_cell_angle_beta   90.0
_cell_angle_gamma   114.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeB
_chemical_formula_sum   'Ba2 Ge1 B1'
_cell_volume   137.6
_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  0.08  0.52  1.0
  Ba  Ba1  1  0.0  0.55  0.38  1.0
  Ge  Ge2  1  0.0  0.32  0.45  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ba Ge B
Ba Ba Ge B 0 2 o o o 0 3 + o + 0 3 + o o 1 2 o o o 1 3 + o + 1 3 o o + 2 3 + o + 3 3 + - o 