data_K2CaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.5
_cell_length_b   10.5
_cell_length_c   10.5
_cell_angle_alpha   157.58
_cell_angle_beta   152.92
_cell_angle_gamma   35.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaHg
_chemical_formula_sum   'K2 Ca1 Hg1'
_cell_volume   200.62
_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  0.04  0.0  0.81  1.0
  K  K3  1  0.0  0.46  0.19  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  1.0  1.0

data_K2CaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.92
_cell_length_c   10.5
_cell_angle_alpha   103.54
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaHg
_chemical_formula_sum   'K2 Ca1 Hg1'
_cell_volume   200.62
_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  0.81  0.77  1.0
  K  K1  1  0.54  0.73  0.73  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  1.0  1.0  1.0

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