data_ThHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThHg2
_chemical_formula_sum   'Th2 Hg4'
_cell_volume   157.2
_cell_formula_units_Z   2
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
  Th  Th4  1  0.0  0.0  0.88  1.0
  Th  Th5  1  0.0  0.0  0.65  1.0
  Hg  Hg0  1  0.0  0.83  0.3  1.0
  Hg  Hg1  1  0.0  0.83  0.46  1.0
  Hg  Hg2  1  0.46  0.42  0.07  1.0
  Hg  Hg3  1  0.46  0.42  0.23  1.0

data_ThHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThHg2
_chemical_formula_sum   'Th2 Hg4'
_cell_volume   157.2
_cell_formula_units_Z   2
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
  Th  Th0  1  0.0  0.0  0.65  1.0
  Th  Th1  1  0.0  0.0  0.88  1.0
  Hg  Hg2  1  0.0  0.83  0.3  1.0
  Hg  Hg3  1  0.0  0.83  0.46  1.0
  Hg  Hg4  1  0.46  0.42  0.07  1.0
  Hg  Hg5  1  0.46  0.42  0.23  1.0

Th Th Hg Hg Hg Hg
Th Th Hg Hg Hg Hg 0 1 o o o 1 3 o - o 2 3 o o o 4 5 o o o 