data_Cu2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu2 Ge1 B1'
_cell_volume   49.8
_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  0.55  0.0  0.65  1.0
  Cu  Cu2  1  0.55  0.0  0.43  1.0
  Ge  Ge3  1  0.0  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cu2GeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu2 Ge1 B1'
_cell_volume   49.8
_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  Cu0  1  0.55  0.0  0.43  1.0
  Cu  Cu1  1  0.55  0.0  0.65  1.0
  Ge  Ge2  1  0.0  0.0  0.54  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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