data_NbNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Ge
_chemical_formula_sum   'Nb1 Ni2 Ge1'
_cell_volume   55.55
_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  0.67  0.0  0.0  1.0
  Ni  Ni2  1  0.33  0.15  0.41  1.0
  Ni  Ni3  1  0.33  0.85  0.41  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_NbNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   108.3
_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   55.55
_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  0.0  0.67  0.0  1.0
  Ni  Ni1  1  0.41  0.33  0.15  1.0
  Ni  Ni2  1  0.41  0.33  0.85  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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