data_ZrNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.34
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   33.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbHg2
_chemical_formula_sum   'Zr1 Nb1 Hg2'
_cell_volume   83.71
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.67  0.0  0.63  1.0
  Hg  Hg0  1  0.49  0.0  0.35  1.0
  Hg  Hg1  1  0.84  0.0  0.91  1.0

data_ZrNbHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.34
_cell_length_c   5.37
_cell_angle_alpha   99.76
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbHg2
_chemical_formula_sum   'Zr1 Nb1 Hg2'
_cell_volume   83.71
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.63  0.67  1.0
  Hg  Hg2  1  0.0  0.35  0.49  1.0
  Hg  Hg3  1  0.0  0.91  0.84  1.0

Zr Nb Hg Hg
Zr Nb Hg Hg 0 3 - o - 1 2 o o o 1 3 o o o 