data_KHfSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03
_cell_length_b   10.03
_cell_length_c   10.03
_cell_angle_alpha   18.32
_cell_angle_beta   18.32
_cell_angle_gamma   18.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfSi2
_chemical_formula_sum   'K1 Hf1 Si2'
_cell_volume   86.93
_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  0.78  1.0
  Si  Si2  1  0.0  0.0  0.07  1.0
  Si  Si3  1  0.0  0.0  0.49  1.0

data_KHfSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfSi2
_chemical_formula_sum   'K2 Hf2 Si4'
_cell_volume   173.85
_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  0.22  1.0
  Si  Si2  2  0.0  0.0  0.51  1.0
  Si  Si3  2  0.0  0.0  0.93  1.0

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