data_KLi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   121.73
_cell_angle_beta   121.73
_cell_angle_gamma   87.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Hg
_chemical_formula_sum   'K1 Li2 Hg1'
_cell_volume   105.48
_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  0.0  1.0
  Li  Li2  1  0.61  0.0  0.94  1.0
  Li  Li3  1  0.0  0.61  0.94  1.0
  Hg  Hg0  1  0.0  0.0  0.88  1.0

data_KLi2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   133.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLi2Hg
_chemical_formula_sum   'K2 Li4 Hg2'
_cell_volume   210.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Li  Li1  4  0.2  0.2  0.33  1.0
  Hg  Hg2  2  0.0  0.0  0.88  1.0

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