data_Cu2Hg2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Hg2SF6
_chemical_formula_sum   'Cu4 Hg4 S2 F12'
_cell_volume   324.42
_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
  Cu  Cu0  1  0.82  0.82  0.82  1.0
  Cu  Cu1  1  0.82  0.09  0.09  1.0
  Cu  Cu2  1  0.09  0.09  0.82  1.0
  Cu  Cu3  1  0.09  0.82  0.09  1.0
  Hg  Hg4  1  0.36  0.36  0.36  1.0
  Hg  Hg5  1  0.36  0.09  0.09  1.0
  Hg  Hg6  1  0.09  0.09  0.36  1.0
  Hg  Hg7  1  0.09  0.36  0.09  1.0
  S  S8  1  0.73  0.73  0.73  1.0
  S  S9  1  0.0  0.0  0.0  1.0
  F  F10  1  0.18  0.18  0.29  1.0
  F  F11  1  0.18  0.29  0.18  1.0
  F  F12  1  0.45  0.45  0.35  1.0
  F  F13  1  0.18  0.18  0.07  1.0
  F  F14  1  0.45  0.56  0.45  1.0
  F  F15  1  0.35  0.45  0.45  1.0
  F  F16  1  0.18  0.07  0.18  1.0
  F  F17  1  0.45  0.35  0.45  1.0
  F  F18  1  0.45  0.45  0.56  1.0
  F  F19  1  0.07  0.18  0.18  1.0
  F  F20  1  0.29  0.18  0.18  1.0
  F  F21  1  0.56  0.45  0.45  1.0

data_Cu2Hg2SF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   18.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu2Hg2SF6
_chemical_formula_sum   'Cu12 Hg12 S6 F36'
_cell_volume   973.25
_cell_formula_units_Z   6
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
  Cu  Cu0  9  0.18  0.09  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.18  1.0
  Hg  Hg2  9  0.09  0.18  0.82  1.0
  Hg  Hg3  3  0.0  0.0  0.64  1.0
  S  S4  3  0.0  0.0  -0.0  1.0
  S  S5  3  0.0  0.0  0.27  1.0
  F  F6  9  0.04  0.07  0.78  1.0
  F  F7  9  0.04  0.07  0.51  1.0
  F  F8  9  0.07  0.04  0.58  1.0
  F  F9  9  0.07  0.04  0.86  1.0

Cu Cu Cu Cu Hg Hg Hg Hg S S F F F F F F F F F F F F
Cu Cu Cu Cu Hg Hg Hg Hg S S F F F F F F F F F F F F 0 8 o o o 1 9 + o o 2 9 o o + 3 9 o + o 4 17 o o o 4 15 o o o 4 12 o o o 5 20 o o o 6 10 o o o 7 11 o o o 10 20 o o o 10 11 o o o 11 20 o o o 12 17 o o o 12 15 o o o 13 16 o o o 13 19 o o o 14 18 o o o 14 21 o o o 15 17 o o o 16 19 o o o 18 21 o o o 