data_Mn2Hg2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   7.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Hg2SF6
_chemical_formula_sum   'Mn4 Hg4 S2 F12'
_cell_volume   327.03
_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
  Mn  Mn16  1  0.84  0.84  0.84  1.0
  Mn  Mn17  1  0.84  0.1  0.1  1.0
  Mn  Mn18  1  0.1  0.1  0.84  1.0
  Mn  Mn19  1  0.1  0.84  0.1  1.0
  Hg  Hg12  1  0.37  0.1  0.1  1.0
  Hg  Hg13  1  0.1  0.37  0.1  1.0
  Hg  Hg14  1  0.1  0.1  0.37  1.0
  Hg  Hg15  1  0.37  0.37  0.37  1.0
  S  S20  1  0.0  0.0  0.0  1.0
  S  S21  1  0.73  0.73  0.73  1.0
  F  F0  1  0.2  0.2  0.09  1.0
  F  F1  1  0.09  0.2  0.2  1.0
  F  F2  1  0.2  0.09  0.2  1.0
  F  F3  1  0.35  0.47  0.47  1.0
  F  F4  1  0.47  0.35  0.47  1.0
  F  F5  1  0.47  0.47  0.35  1.0
  F  F6  1  0.2  0.2  0.32  1.0
  F  F7  1  0.2  0.32  0.2  1.0
  F  F8  1  0.32  0.2  0.2  1.0
  F  F9  1  0.58  0.47  0.47  1.0
  F  F10  1  0.47  0.47  0.58  1.0
  F  F11  1  0.47  0.58  0.47  1.0

data_Mn2Hg2SF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   18.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn2Hg2SF6
_chemical_formula_sum   'Mn12 Hg12 S6 F36'
_cell_volume   981.09
_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
  Mn  Mn0  9  0.18  0.09  0.99  1.0
  Mn  Mn1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  9  0.09  0.18  0.81  1.0
  Hg  Hg3  3  0.0  0.0  0.63  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  0.08  0.49  1.0
  F  F7  9  0.04  0.08  0.76  1.0
  F  F8  9  0.08  0.04  0.57  1.0
  F  F9  9  0.08  0.04  0.84  1.0

Mn Mn Mn Mn Hg Hg Hg Hg S S F F F F F F F F F F F F