data_KHgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   7.27
_cell_angle_alpha   95.14
_cell_angle_beta   95.14
_cell_angle_gamma   34.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgSb2
_chemical_formula_sum   'K1 Hg1 Sb2'
_cell_volume   129.39
_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  0.14  0.0  0.32  1.0
  Hg  Hg0  1  0.08  0.0  0.49  1.0
  Sb  Sb2  1  0.65  0.0  0.43  1.0
  Sb  Sb3  1  1.0  0.0  0.61  1.0

data_KHgSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.63
_cell_length_c   7.27
_cell_angle_alpha   95.14
_cell_angle_beta   90.0
_cell_angle_gamma   107.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgSb2
_chemical_formula_sum   'K1 Hg1 Sb2'
_cell_volume   129.39
_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  0.86  0.68  1.0
  Hg  Hg1  1  0.0  0.92  0.51  1.0
  Sb  Sb2  1  0.0  0.0  0.39  1.0
  Sb  Sb3  1  0.0  0.35  0.57  1.0

K Hg Sb Sb
K Hg Sb Sb 0 1 o o o 1 3 - o o 1 2 - o o 2 3 o o o 