data_BaHgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgO2
_chemical_formula_sum   'Ba6 Hg6 O12'
_cell_volume   535.26
_cell_formula_units_Z   6
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  0.49  0.02  0.93  1.0
  Ba  Ba1  1  0.0  0.03  0.27  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.49  0.02  0.41  1.0
  Ba  Ba4  1  0.0  0.03  0.75  1.0
  Ba  Ba5  1  0.0  0.0  0.34  1.0
  Hg  Hg6  1  0.49  0.93  0.51  1.0
  Hg  Hg7  1  0.15  0.06  0.51  1.0
  Hg  Hg8  1  0.0  0.11  0.17  1.0
  Hg  Hg9  1  0.34  0.99  0.17  1.0
  Hg  Hg10  1  0.66  0.99  0.17  1.0
  Hg  Hg11  1  0.83  0.06  0.51  1.0
  O  O12  1  0.67  0.23  0.73  1.0
  O  O13  1  0.18  0.82  0.95  1.0
  O  O14  1  0.35  0.89  0.73  1.0
  O  O15  1  0.86  0.16  0.95  1.0
  O  O16  1  0.04  0.12  0.39  1.0
  O  O17  1  0.45  0.93  0.73  1.0
  O  O18  1  0.53  0.93  0.29  1.0
  O  O19  1  0.63  0.89  0.29  1.0
  O  O20  1  0.14  0.16  0.39  1.0
  O  O21  1  0.96  0.12  0.95  1.0
  O  O22  1  0.82  0.82  0.39  1.0
  O  O23  1  0.31  0.23  0.29  1.0

data_BaHgO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgO2
_chemical_formula_sum   'Ba6 Hg6 O12'
_cell_volume   535.26
_cell_formula_units_Z   6
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  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.34  1.0
  Ba  Ba2  1  0.0  0.03  0.27  1.0
  Ba  Ba3  1  0.0  0.03  0.75  1.0
  Ba  Ba4  1  0.49  0.02  0.41  1.0
  Ba  Ba5  1  0.49  0.02  0.93  1.0
  Hg  Hg6  1  0.0  0.11  0.17  1.0
  Hg  Hg7  1  0.15  0.06  0.51  1.0
  Hg  Hg8  1  0.34  0.99  0.17  1.0
  Hg  Hg9  1  0.49  0.93  0.51  1.0
  Hg  Hg10  1  0.66  0.99  0.17  1.0
  Hg  Hg11  1  0.83  0.06  0.51  1.0
  O  O12  1  0.04  0.12  0.39  1.0
  O  O13  1  0.14  0.16  0.39  1.0
  O  O14  1  0.18  0.82  0.95  1.0
  O  O15  1  0.31  0.23  0.29  1.0
  O  O16  1  0.35  0.89  0.73  1.0
  O  O17  1  0.45  0.93  0.73  1.0
  O  O18  1  0.53  0.93  0.29  1.0
  O  O19  1  0.63  0.89  0.29  1.0
  O  O20  1  0.67  0.23  0.73  1.0
  O  O21  1  0.82  0.82  0.39  1.0
  O  O22  1  0.86  0.16  0.95  1.0
  O  O23  1  0.96  0.12  0.95  1.0

Ba Ba Ba Ba Ba Ba Hg Hg Hg Hg Hg Hg O O O O O O O O O O O O