data_K2TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   9.19
_cell_angle_alpha   103.11
_cell_angle_beta   103.11
_cell_angle_gamma   58.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiHg
_chemical_formula_sum   'K2 Ti1 Hg1'
_cell_volume   170.57
_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  K1  1  0.71  0.0  0.07  1.0
  K  K2  1  0.73  0.0  0.03  1.0
  Ti  Ti3  1  0.97  0.0  0.55  1.0
  Hg  Hg0  1  0.25  0.0  0.54  1.0

data_K2TiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.74
_cell_length_c   9.19
_cell_angle_alpha   103.11
_cell_angle_beta   90.0
_cell_angle_gamma   119.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiHg
_chemical_formula_sum   'K2 Ti1 Hg1'
_cell_volume   170.57
_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  0.27  0.97  1.0
  K  K1  1  0.0  0.29  0.93  1.0
  Ti  Ti2  1  0.0  0.03  0.45  1.0
  Hg  Hg3  1  0.0  0.75  0.46  1.0

K K Ti Hg
K K Ti Hg 0 1 o o o 2 3 + o o 