data_Nb5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Hg
_chemical_formula_sum   'Nb5 Hg1'
_cell_volume   112.38
_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  0.58  0.49  0.0  1.0
  Nb  Nb2  1  0.0  0.98  0.0  1.0
  Nb  Nb3  1  0.77  0.0  0.43  1.0
  Nb  Nb4  1  0.12  0.53  0.43  1.0
  Nb  Nb5  1  0.7  0.94  0.43  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_Nb5Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Hg
_chemical_formula_sum   'Nb5 Hg1'
_cell_volume   112.38
_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  0.0  0.98  1.0
  Nb  Nb1  1  0.0  0.58  0.49  1.0
  Nb  Nb2  1  0.43  0.12  0.53  1.0
  Nb  Nb3  1  0.43  0.7  0.94  1.0
  Nb  Nb4  1  0.43  0.77  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Hg
Nb Nb Nb Nb Nb Hg 0 5 o o o 0 5 + + o 0 1 o - o 0 1 + o o 0 4 o o o 1 5 o + o 2 4 o - o 2 3 + o o 2 3 o - o 3 4 - - o 3 4 o o o 