data_KHfAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAs2
_chemical_formula_sum   'K1 Hf1 As2'
_cell_volume   98.99
_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  0.3  1.0
  Hf  Hf2  1  0.52  0.52  0.79  1.0
  As  As0  1  0.52  0.52  0.14  1.0
  As  As1  1  0.0  0.0  0.93  1.0

data_KHfAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfAs2
_chemical_formula_sum   'K2 Hf2 As4'
_cell_volume   197.97
_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  0.3  1.0
  Hf  Hf1  2  0.02  0.5  0.79  1.0
  As  As2  2  0.0  0.0  0.93  1.0
  As  As3  2  0.02  0.5  0.14  1.0

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