data_KTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   153.62
_cell_angle_beta   125.15
_cell_angle_gamma   61.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Hg
_chemical_formula_sum   'K1 Ti2 Hg1'
_cell_volume   98.59
_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  0.0  0.0  0.31  1.0
  Ti  Ti2  1  0.48  0.0  0.51  1.0
  Ti  Ti3  1  0.0  0.0  0.66  1.0
  Hg  Hg0  1  0.48  0.0  0.22  1.0

data_KTi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.98
_cell_length_c   6.49
_cell_angle_alpha   117.42
_cell_angle_beta   103.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Hg
_chemical_formula_sum   'K1 Ti2 Hg1'
_cell_volume   98.59
_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  0.31  0.31  1.0
  Ti  Ti1  1  0.0  0.51  0.03  1.0
  Ti  Ti2  1  0.0  0.66  0.66  1.0
  Hg  Hg3  1  0.0  0.22  0.74  1.0

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