data_KCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.62
_cell_angle_alpha   109.17
_cell_angle_beta   109.17
_cell_angle_gamma   58.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuHg2
_chemical_formula_sum   'K1 Cu1 Hg2'
_cell_volume   116.08
_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  K3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.86  0.0  0.07  1.0
  Hg  Hg1  1  0.6  0.0  0.34  1.0
  Hg  Hg2  1  0.12  0.0  0.79  1.0

data_KCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.71
_cell_length_c   6.62
_cell_angle_alpha   109.17
_cell_angle_beta   90.0
_cell_angle_gamma   119.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuHg2
_chemical_formula_sum   'K1 Cu1 Hg2'
_cell_volume   116.08
_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  K0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.14  0.93  1.0
  Hg  Hg2  1  0.0  0.4  0.66  1.0
  Hg  Hg3  1  0.0  0.88  0.21  1.0

K Cu Hg Hg
K Cu Hg Hg 0 1 - o o 0 2 o o o 0 3 o o - 1 2 o o o 2 3 + o o 