data_CuSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Ge
_chemical_formula_sum   'Cu1 Si2 Ge1'
_cell_volume   60.66
_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  0.51  1.0
  Si  Si2  1  0.0  0.0  0.2  1.0
  Si  Si3  1  0.44  0.44  0.93  1.0
  Ge  Ge1  1  0.44  0.44  0.38  1.0

data_CuSi2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSi2Ge
_chemical_formula_sum   'Cu2 Si4 Ge2'
_cell_volume   121.32
_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
  Si  Si0  2  0.0  0.0  0.2  1.0
  Cu  Cu1  2  0.0  0.0  0.51  1.0
  Si  Si2  2  0.44  0.0  0.93  1.0
  Ge  Ge3  2  0.44  0.0  0.38  1.0

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