data_BaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04
_cell_length_b   11.04
_cell_length_c   11.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2
_chemical_formula_sum   'Ba8 Hg16'
_cell_volume   950.18
_cell_formula_units_Z   8
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  0.02  0.02  0.58  1.0
  Ba  Ba1  1  0.58  0.58  0.58  1.0
  Ba  Ba2  1  0.02  0.58  0.02  1.0
  Ba  Ba3  1  0.58  0.02  0.02  1.0
  Ba  Ba4  1  0.49  0.49  0.92  1.0
  Ba  Ba5  1  0.92  0.92  0.92  1.0
  Ba  Ba6  1  0.49  0.92  0.49  1.0
  Ba  Ba7  1  0.92  0.49  0.49  1.0
  Hg  Hg8  1  0.95  0.85  0.85  1.0
  Hg  Hg9  1  0.85  0.95  0.85  1.0
  Hg  Hg10  1  0.95  0.95  0.95  1.0
  Hg  Hg11  1  0.85  0.85  0.95  1.0
  Hg  Hg12  1  0.7  0.7  0.09  1.0
  Hg  Hg13  1  0.32  0.7  0.7  1.0
  Hg  Hg14  1  0.7  0.32  0.7  1.0
  Hg  Hg15  1  0.7  0.09  0.7  1.0
  Hg  Hg16  1  0.09  0.7  0.7  1.0
  Hg  Hg17  1  0.7  0.7  0.32  1.0
  Hg  Hg18  1  0.8  0.8  0.42  1.0
  Hg  Hg19  1  0.19  0.8  0.8  1.0
  Hg  Hg20  1  0.8  0.19  0.8  1.0
  Hg  Hg21  1  0.8  0.42  0.8  1.0
  Hg  Hg22  1  0.42  0.8  0.8  1.0
  Hg  Hg23  1  0.8  0.8  0.19  1.0

data_BaHg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.04
_cell_length_b   11.04
_cell_length_c   27.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHg2
_chemical_formula_sum   'Ba24 Hg48'
_cell_volume   2850.54
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.52  0.04  1.0
  Ba  Ba1  9  0.19  0.37  0.79  1.0
  Ba  Ba2  3  0.0  0.0  0.08  1.0
  Ba  Ba3  3  0.0  0.0  0.42  1.0
  Hg  Hg4  9  0.03  0.07  0.11  1.0
  Hg  Hg5  9  0.08  0.54  0.83  1.0
  Hg  Hg6  9  0.08  0.54  0.74  1.0
  Hg  Hg7  9  0.21  0.41  0.99  1.0
  Hg  Hg8  9  0.21  0.41  0.09  1.0
  Hg  Hg9  3  0.0  0.0  0.05  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Ba Ba Ba Ba Ba Ba Ba Ba Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg 0 16 o - o 0 9 - - o 0 8 - - o 0 5 - - o 0 15 - o o 0 20 - o o 0 19 o - o 1 13 o o o 1 14 o o o 1 17 o o o 1 4 o o o 1 6 o o o 1 7 o o o 2 12 - o o 2 11 - o - 2 23 - o o 2 19 o o - 2 16 o o - 2 8 - o - 2 5 - o - 3 12 o - o 3 11 o - - 3 9 o - - 3 23 o - o 3 5 o - - 3 20 o o - 3 15 o o - 4 13 o o o 4 14 o o o 4 21 o o o 4 22 o o o 5 10 o o o 5 8 o o o 5 9 o o o 5 11 o o o 6 22 o o o 6 13 o o o 6 17 o o o 6 18 o o o 7 21 o o o 7 14 o o o 7 17 o o o 7 18 o o o 8 11 o o o 8 9 o o o 8 16 + o o 9 11 o o o 9 15 o + o 11 12 o o + 12 23 o o o 12 17 o o o 13 19 o o o 13 16 o o o 13 22 o o o 14 20 o o o 14 15 o o o 14 21 o o o 15 20 o o o 16 19 o o o 17 23 o o o 17 18 o o o 18 23 o o o 19 22 o o o 20 21 o o o 