data_KHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   157.04
_cell_angle_beta   155.31
_cell_angle_gamma   33.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2As
_chemical_formula_sum   'K1 Hf2 As1'
_cell_volume   120.81
_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  0.93  1.0
  Hf  Hf1  1  0.0  0.0  0.53  1.0
  Hf  Hf2  1  0.8  0.0  0.61  1.0
  As  As0  1  0.0  0.94  0.56  1.0

data_KHf2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.87
_cell_length_c   9.05
_cell_angle_alpha   102.35
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2As
_chemical_formula_sum   'K1 Hf2 As1'
_cell_volume   120.81
_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  0.07  0.07  0.07  1.0
  Hf  Hf1  1  0.19  0.39  0.19  1.0
  Hf  Hf2  1  0.47  0.47  0.47  1.0
  As  As3  1  0.44  0.38  0.38  1.0

K Hf Hf As