data_CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe
_chemical_formula_sum   'Cu2 Ge2'
_cell_volume   60.82
_cell_formula_units_Z   2
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  0.53  0.97  0.1  1.0
  Cu  Cu1  1  0.53  0.03  0.03  1.0
  Ge  Ge2  1  0.53  0.57  0.1  1.0
  Ge  Ge3  1  0.53  0.43  0.03  1.0

data_CuGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.06
_cell_length_b   4.13
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuGe
_chemical_formula_sum   'Cu2 Ge2'
_cell_volume   60.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.53  0.03  1.0
  Ge  Ge1  2  0.43  0.53  0.43  1.0

Cu Cu Ge Ge