data_BaNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   148.92
_cell_angle_beta   130.2
_cell_angle_gamma   59.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbHg2
_chemical_formula_sum   'Ba1 Nb1 Hg2'
_cell_volume   110.55
_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
  Ba  Ba0  1  0.76  0.0  0.95  1.0
  Nb  Nb3  1  0.0  0.0  0.99  1.0
  Hg  Hg1  1  0.0  0.0  0.17  1.0
  Hg  Hg2  1  0.0  0.76  0.63  1.0

data_BaNbHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.53
_cell_length_c   6.56
_cell_angle_alpha   114.9
_cell_angle_beta   105.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbHg2
_chemical_formula_sum   'Ba1 Nb1 Hg2'
_cell_volume   110.55
_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
  Ba  Ba0  1  0.0  0.95  0.19  1.0
  Nb  Nb1  1  0.0  0.99  0.99  1.0
  Hg  Hg2  1  0.0  0.17  0.17  1.0
  Hg  Hg3  1  0.24  0.87  0.87  1.0

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