data_KHgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   149.39
_cell_angle_beta   149.39
_cell_angle_gamma   43.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgCl
_chemical_formula_sum   'K1 Hg1 Cl1'
_cell_volume   143.83
_cell_formula_units_Z   1
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  K2  1  0.0  0.0  0.33  1.0
  Hg  Hg1  1  0.0  0.0  0.32  1.0
  Cl  Cl0  1  0.0  0.0  0.87  1.0

data_KHgCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHgCl
_chemical_formula_sum   'K2 Hg2 Cl2'
_cell_volume   287.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.33  0.0  0.33  1.0
  Hg  Hg1  2  0.32  0.0  0.32  1.0
  Cl  Cl2  2  0.37  0.5  0.87  1.0

K Hg Cl
K Hg Cl 0 1 o o o 0 2 + o o 0 2 o + o 0 2 o o o 0 2 o o - 1 2 + o o 1 2 o + o 1 2 o o o 1 2 o o - 2 2 + o + 2 2 o + + 