data_Nb2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.02
_cell_angle_alpha   101.88
_cell_angle_beta   101.88
_cell_angle_gamma   31.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgGe
_chemical_formula_sum   'Nb2 Hg1 Ge1'
_cell_volume   73.0
_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  Nb2  1  0.22  0.0  0.74  1.0
  Nb  Nb3  1  0.49  0.0  0.42  1.0
  Hg  Hg1  1  0.69  0.0  0.84  1.0
  Ge  Ge0  1  0.63  0.0  0.25  1.0

data_Nb2HgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.02
_cell_length_c   5.34
_cell_angle_alpha   101.88
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgGe
_chemical_formula_sum   'Nb2 Hg1 Ge1'
_cell_volume   73.0
_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  0.42  0.49  1.0
  Nb  Nb1  1  0.0  0.74  0.22  1.0
  Hg  Hg2  1  0.0  0.84  0.69  1.0
  Ge  Ge3  1  0.0  0.25  0.63  1.0

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