data_HgPtO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   7.96
_cell_angle_alpha   23.2
_cell_angle_beta   23.2
_cell_angle_gamma   23.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtO2
_chemical_formula_sum   'Hg1 Pt1 O2'
_cell_volume   68.74
_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
  Hg  Hg0  1  0.0  0.0  0.62  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  O  O2  1  0.0  0.0  0.69  1.0
  O  O3  1  0.0  0.0  0.54  1.0

data_HgPtO2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgPtO2
_chemical_formula_sum   'Hg2 Pt2 O4'
_cell_volume   137.47
_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
  Hg  Hg0  2  0.0  0.0  0.38  1.0
  Pt  Pt1  2  0.0  0.0  0.0  1.0
  O  O2  2  0.0  0.0  0.31  1.0
  O  O3  2  0.0  0.0  0.46  1.0

Hg Pt O O
Hg Pt O O 0 3 o o o 0 2 o o o 0 1 o o + 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o - 