data_CuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe2
_chemical_formula_sum   'Cu2 Ge4'
_cell_volume   100.1
_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  0.24  0.29  0.31  1.0
  Cu  Cu1  1  0.0  0.59  0.44  1.0
  Ge  Ge2  1  0.0  0.0  0.87  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Ge  Ge4  1  0.24  0.29  0.44  1.0
  Ge  Ge5  1  0.0  0.59  0.31  1.0

data_CuGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe2
_chemical_formula_sum   'Cu2 Ge4'
_cell_volume   100.1
_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  0.0  0.59  0.44  1.0
  Cu  Cu1  1  0.24  0.29  0.31  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.87  1.0
  Ge  Ge4  1  0.0  0.59  0.31  1.0
  Ge  Ge5  1  0.24  0.29  0.44  1.0

Cu Cu Ge Ge Ge Ge