data_K2HfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   4.7
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   108.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfAs
_chemical_formula_sum   'K2 Hf1 As1'
_cell_volume   172.88
_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  K2  1  0.73  0.35  0.92  1.0
  K  K3  1  0.05  0.35  0.19  1.0
  Hf  Hf1  1  0.59  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_K2HfAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   5.17
_cell_length_c   7.5
_cell_angle_alpha   108.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfAs
_chemical_formula_sum   'K2 Hf1 As1'
_cell_volume   172.88
_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  0.65  0.27  0.08  1.0
  K  K1  1  0.65  0.95  0.81  1.0
  Hf  Hf2  1  0.0  0.41  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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