data_NbAlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlHg2
_chemical_formula_sum   'Nb1 Al1 Hg2'
_cell_volume   80.5
_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  0.47  0.47  0.82  1.0
  Al  Al0  1  0.0  0.0  0.75  1.0
  Hg  Hg1  1  0.47  0.47  0.09  1.0
  Hg  Hg2  1  0.0  0.0  0.55  1.0

data_NbAlHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAlHg2
_chemical_formula_sum   'Nb2 Al2 Hg4'
_cell_volume   161.0
_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  0.47  0.0  0.82  1.0
  Al  Al1  2  0.0  0.0  0.75  1.0
  Hg  Hg2  2  0.0  0.0  0.55  1.0
  Hg  Hg3  2  0.47  0.0  0.09  1.0

Nb Al Hg Hg
Nb Al Hg Hg 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o + 1 3 o o o 2 2 + o o 2 2 o + o 