data_Nb2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuGe
_chemical_formula_sum   'Nb2 Cu1 Ge1'
_cell_volume   63.19
_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
  Nb  Nb2  1  0.97  0.0  0.03  1.0
  Nb  Nb3  1  0.0  0.97  0.03  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.97  0.97  0.0  1.0

data_Nb2CuGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2CuGe
_chemical_formula_sum   'Nb4 Cu2 Ge2'
_cell_volume   126.37
_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
  Nb  Nb0  4  0.49  0.49  0.03  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.47  0.5  0.0  1.0

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