data_Nb2SiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   19.04
_cell_angle_beta   19.04
_cell_angle_gamma   19.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiGe
_chemical_formula_sum   'Nb2 Si1 Ge1'
_cell_volume   66.32
_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  0.0  0.0  0.7  1.0
  Nb  Nb2  1  0.0  0.0  0.61  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.16  1.0

data_Nb2SiGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.96
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2SiGe
_chemical_formula_sum   'Nb4 Si2 Ge2'
_cell_volume   132.64
_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  2  0.0  0.0  0.3  1.0
  Nb  Nb1  2  0.0  0.0  0.39  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.84  1.0

Nb Nb Si Ge
Nb Nb Si Ge 0 1 o o o 2 3 o o o 