data_KHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   9.91
_cell_angle_alpha   151.49
_cell_angle_beta   151.49
_cell_angle_gamma   40.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2
_chemical_formula_sum   'K2 Hg4'
_cell_volume   221.06
_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  K4  1  0.0  0.44  0.64  1.0
  K  K5  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.44  0.0  0.14  1.0
  Hg  Hg1  1  0.0  0.0  0.79  1.0
  Hg  Hg2  1  0.44  0.0  0.15  1.0
  Hg  Hg3  1  0.0  0.0  0.78  1.0

data_KHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   9.91
_cell_angle_alpha   104.26
_cell_angle_beta   104.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2
_chemical_formula_sum   'K2 Hg4'
_cell_volume   221.06
_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  0.0  0.0  0.0  1.0
  K  K1  1  0.2  0.64  0.2  1.0
  Hg  Hg2  1  0.14  0.7  0.7  1.0
  Hg  Hg3  1  0.15  0.71  0.71  1.0
  Hg  Hg4  1  0.78  0.78  0.78  1.0
  Hg  Hg5  1  0.79  0.79  0.79  1.0

K K Hg Hg Hg Hg
K K Hg Hg Hg Hg 0 1 o + + 0 1 o o o 1 5 o o - 1 3 o o - 2 4 o o o 3 5 o o o 