data_Nb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Hg
_chemical_formula_sum   'Nb8 Hg4'
_cell_volume   273.11
_cell_formula_units_Z   4
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  Nb4  1  0.72  0.96  0.77  1.0
  Nb  Nb5  1  0.72  0.77  0.53  1.0
  Nb  Nb6  1  0.53  0.72  0.77  1.0
  Nb  Nb7  1  0.53  0.53  0.53  1.0
  Nb  Nb8  1  0.96  0.96  0.96  1.0
  Nb  Nb9  1  0.96  0.77  0.72  1.0
  Nb  Nb10  1  0.77  0.72  0.96  1.0
  Nb  Nb11  1  0.77  0.53  0.72  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.24  0.24  1.0
  Hg  Hg2  1  0.24  0.0  0.24  1.0
  Hg  Hg3  1  0.24  0.24  0.0  1.0

data_Nb2Hg
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   11.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb2Hg
_chemical_formula_sum   'Nb24 Hg12'
_cell_volume   819.33
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.04  0.14  0.67  1.0
  Nb  Nb1  9  0.14  0.1  0.82  1.0
  Nb  Nb2  3  0.0  0.0  0.53  1.0
  Nb  Nb3  3  0.0  0.0  0.96  1.0
  Hg  Hg4  9  0.08  0.16  0.16  1.0
  Hg  Hg5  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Hg Hg Hg Hg