data_Cu3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ge
_chemical_formula_sum   'Cu3 Ge1'
_cell_volume   51.94
_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  0.87  0.86  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.87  0.0  0.86  1.0
  Ge  Ge3  1  0.0  0.0  0.73  1.0

data_Cu3Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu3Ge
_chemical_formula_sum   'Cu6 Ge2'
_cell_volume   103.89
_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  4  0.07  0.07  1.0  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.0  0.0  0.73  1.0

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