data_La2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2GeB
_chemical_formula_sum   'La2 Ge1 B1'
_cell_volume   91.02
_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
  La  La2  1  0.69  0.69  0.23  1.0
  La  La3  1  0.69  0.69  0.73  1.0
  Ge  Ge1  1  0.0  0.0  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2GeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2GeB
_chemical_formula_sum   'La4 Ge2 B2'
_cell_volume   182.04
_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
  La  La0  2  0.19  0.5  0.23  1.0
  La  La1  2  0.19  0.5  0.73  1.0
  Ge  Ge2  2  0.0  0.0  0.98  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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