data_Cu2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   21.41
_cell_angle_beta   21.41
_cell_angle_gamma   21.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu2 Ge1 B1'
_cell_volume   49.56
_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
  Cu  Cu1  1  0.0  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.0  0.09  1.0
  Ge  Ge3  1  0.0  0.0  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cu2GeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.79
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu4 Ge2 B2'
_cell_volume   99.12
_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
  Cu  Cu0  2  0.0  0.0  0.07  1.0
  Cu  Cu1  2  0.0  0.0  0.91  1.0
  Ge  Ge2  2  0.0  0.0  0.99  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Cu Cu Ge B
Cu Cu Ge B 0 3 o o + 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 