data_KHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   135.2
_cell_angle_beta   135.2
_cell_angle_gamma   65.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2As
_chemical_formula_sum   'K1 Hf2 As1'
_cell_volume   90.78
_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  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.8  1.0
  Hf  Hf2  1  0.17  0.0  0.4  1.0
  As  As0  1  0.0  0.17  0.4  1.0

data_KHf2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.7
_cell_angle_alpha   112.4
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2As
_chemical_formula_sum   'K1 Hf2 As1'
_cell_volume   90.78
_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  0.0  1.0
  Hf  Hf1  1  0.2  0.0  0.2  1.0
  Hf  Hf2  1  0.6  0.0  0.77  1.0
  As  As3  1  0.77  0.17  0.77  1.0

K Hf Hf As
K Hf Hf As 0 1 o o - 2 3 o o o 