data_KHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.77
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgGe2
_chemical_formula_sum   'K1 Hg1 Ge2'
_cell_volume   106.08
_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  0.13  1.0
  Hg  Hg2  1  0.73  0.89  0.72  1.0
  Ge  Ge0  1  0.73  0.89  0.64  1.0
  Ge  Ge1  1  0.0  0.0  0.66  1.0

data_KHgGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.77
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgGe2
_chemical_formula_sum   'K1 Hg1 Ge2'
_cell_volume   106.08
_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  0.13  1.0
  Hg  Hg1  1  0.73  0.89  0.72  1.0
  Ge  Ge2  1  0.0  0.0  0.66  1.0
  Ge  Ge3  1  0.73  0.89  0.64  1.0

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