data_CuNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Ge
_chemical_formula_sum   'Cu1 Ni2 Ge1'
_cell_volume   47.0
_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  0.0  1.0
  Ni  Ni2  1  0.83  0.0  0.75  1.0
  Ni  Ni3  1  0.0  0.83  0.75  1.0
  Ge  Ge1  1  0.83  0.83  0.0  1.0

data_CuNi2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuNi2Ge
_chemical_formula_sum   'Cu2 Ni4 Ge2'
_cell_volume   93.99
_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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.42  0.42  0.75  1.0
  Ge  Ge2  2  0.33  0.5  -0.0  1.0

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