data_Ba2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   137.17
_cell_angle_beta   137.17
_cell_angle_gamma   62.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeB
_chemical_formula_sum   'Ba2 Ge1 B1'
_cell_volume   117.1
_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  0.32  0.0  0.72  1.0
  Ba  Ba2  1  0.0  0.0  0.44  1.0
  Ge  Ge3  1  0.0  0.32  0.72  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   4.64
_cell_length_b   4.64
_cell_length_c   6.35
_cell_angle_alpha   111.41
_cell_angle_beta   111.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeB
_chemical_formula_sum   'Ba2 Ge1 B1'
_cell_volume   117.1
_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  0.28  0.0  0.6  1.0
  Ba  Ba1  1  0.56  0.0  0.56  1.0
  Ge  Ge2  1  0.6  0.32  0.6  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ba Ge B