data_KHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   133.43
_cell_angle_beta   105.27
_cell_angle_gamma   92.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2
_chemical_formula_sum   'K2 Hg4'
_cell_volume   205.19
_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  0.68  0.05  0.21  1.0
  K  K5  1  0.0  0.05  0.46  1.0
  Hg  Hg0  1  0.0  0.56  0.14  1.0
  Hg  Hg1  1  0.68  0.66  0.47  1.0
  Hg  Hg2  1  0.68  0.55  0.53  1.0
  Hg  Hg3  1  0.0  0.45  0.19  1.0

data_KHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.35
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   74.73
_cell_angle_beta   66.72
_cell_angle_gamma   66.72
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KHg2
_chemical_formula_sum   'K2 Hg4'
_cell_volume   205.19
_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  0.0  0.16  0.87  1.0
  Hg  Hg1  2  0.39  0.84  0.47  1.0
  Hg  Hg2  2  0.5  0.16  0.69  1.0

K K Hg Hg Hg Hg