data_NbNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   30.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Ge
_chemical_formula_sum   'Nb1 Ni2 Ge1'
_cell_volume   54.82
_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  Nb1  1  0.96  0.0  0.43  1.0
  Ni  Ni2  1  0.0  0.0  0.74  1.0
  Ni  Ni3  1  0.96  0.0  0.9  1.0
  Ge  Ge0  1  0.0  0.0  0.16  1.0

data_NbNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.92
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Ge
_chemical_formula_sum   'Nb1 Ni2 Ge1'
_cell_volume   54.82
_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  Nb0  1  0.57  0.96  0.57  1.0
  Ni  Ni1  1  0.1  0.96  0.1  1.0
  Ni  Ni2  1  0.26  0.0  0.26  1.0
  Ge  Ge3  1  0.84  0.0  0.84  1.0

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