data_NiSn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   126.42
_cell_angle_beta   126.42
_cell_angle_gamma   79.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Ge
_chemical_formula_sum   'Ni1 Sn2 Ge1'
_cell_volume   79.74
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.27  0.0  0.94  1.0
  Sn  Sn3  1  0.0  0.27  0.94  1.0
  Ge  Ge0  1  0.0  0.0  0.88  1.0

data_NiSn2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   129.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiSn2Ge
_chemical_formula_sum   'Ni2 Sn4 Ge2'
_cell_volume   159.47
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.37  0.37  0.67  1.0
  Ge  Ge2  2  0.0  0.0  0.88  1.0

Ni Sn Sn Ge