data_K2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   11.62
_cell_angle_alpha   106.25
_cell_angle_beta   106.25
_cell_angle_gamma   85.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgS4
_chemical_formula_sum   'K4 Hg2 S8'
_cell_volume   390.55
_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
  K  K0  1  0.95  0.74  0.15  1.0
  K  K1  1  0.74  0.74  0.23  1.0
  K  K2  1  0.53  0.26  0.6  1.0
  K  K3  1  0.74  0.26  0.52  1.0
  Hg  Hg4  1  0.14  0.18  0.06  1.0
  Hg  Hg5  1  0.34  0.82  0.69  1.0
  S  S6  1  0.53  0.63  0.75  1.0
  S  S7  1  0.74  0.63  0.37  1.0
  S  S8  1  0.95  0.37  1.0  1.0
  S  S9  1  0.74  0.37  0.38  1.0
  S  S10  1  0.13  0.27  0.85  1.0
  S  S11  1  0.14  0.27  0.28  1.0
  S  S12  1  0.35  0.73  0.9  1.0
  S  S13  1  0.34  0.73  0.47  1.0

data_K2HgS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   11.5
_cell_angle_alpha   103.77
_cell_angle_beta   104.02
_cell_angle_gamma   94.91
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2HgS4
_chemical_formula_sum   'K4 Hg2 S8'
_cell_volume   390.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  K  K0  2  0.14  0.26  0.65  1.0
  K  K1  2  0.44  0.26  0.73  1.0
  Hg  Hg2  2  0.29  0.18  0.19  1.0
  S  S3  2  0.01  0.37  0.5  1.0
  S  S4  2  0.08  0.27  0.97  1.0
  S  S5  2  0.41  0.37  0.12  1.0
  S  S6  2  0.5  0.73  0.6  1.0

K K K K Hg Hg S S S S S S S S