data_CuGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.85
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe3
_chemical_formula_sum   'Cu1 Ge3'
_cell_volume   69.72
_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  0.0  0.0  0.94  1.0
  Ge  Ge1  1  0.45  0.0  0.48  1.0
  Ge  Ge2  1  0.45  0.42  0.18  1.0
  Ge  Ge3  1  0.0  0.42  0.6  1.0

data_CuGe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.85
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe3
_chemical_formula_sum   'Cu1 Ge3'
_cell_volume   69.72
_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  0.0  0.0  0.94  1.0
  Ge  Ge1  1  0.0  0.42  0.6  1.0
  Ge  Ge2  1  0.45  0.0  0.48  1.0
  Ge  Ge3  1  0.45  0.42  0.18  1.0

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