data_NbHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.86
_cell_angle_alpha   96.35
_cell_angle_beta   96.35
_cell_angle_gamma   31.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgGe2
_chemical_formula_sum   'Nb1 Hg1 Ge2'
_cell_volume   75.14
_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  Nb3  1  0.25  0.0  0.76  1.0
  Hg  Hg2  1  0.08  0.0  0.32  1.0
  Ge  Ge0  1  0.8  0.0  0.65  1.0
  Ge  Ge1  1  0.72  0.0  0.34  1.0

data_NbHgGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.86
_cell_length_c   5.45
_cell_angle_alpha   96.35
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgGe2
_chemical_formula_sum   'Nb1 Hg1 Ge2'
_cell_volume   75.14
_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  0.76  0.25  1.0
  Hg  Hg1  1  0.0  0.32  0.08  1.0
  Ge  Ge2  1  0.0  0.34  0.72  1.0
  Ge  Ge3  1  0.0  0.65  0.8  1.0

Nb Hg Ge Ge
Nb Hg Ge Ge 0 1 o o o 0 2 - o o 1 3 - o o 1 2 - o o 2 3 o o o 