data_KHfSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.11
_cell_length_b   11.11
_cell_length_c   11.11
_cell_angle_alpha   17.48
_cell_angle_beta   17.48
_cell_angle_gamma   17.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfSn2
_chemical_formula_sum   'K1 Hf1 Sn2'
_cell_volume   107.92
_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
  Hf  Hf0  1  0.0  0.0  0.4  1.0
  Sn  Sn2  1  0.0  0.0  0.88  1.0
  Sn  Sn3  1  0.0  0.0  0.92  1.0

data_KHfSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   3.38
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfSn2
_chemical_formula_sum   'K2 Hf2 Sn4'
_cell_volume   215.83
_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
  Hf  Hf1  2  0.0  0.0  0.6  1.0
  Sn  Sn2  2  -0.0  0.0  0.08  1.0
  Sn  Sn3  2  -0.0  0.0  0.12  1.0

K Hf Sn Sn
K Hf Sn Sn 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 