data_K2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   155.4
_cell_angle_beta   127.68
_cell_angle_gamma   58.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfCr
_chemical_formula_sum   'K2 Hf1 Cr1'
_cell_volume   137.99
_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  K2  1  0.0  0.0  0.95  1.0
  K  K3  1  0.6  0.0  0.68  1.0
  Hf  Hf1  1  0.0  0.31  0.51  1.0
  Cr  Cr0  1  0.0  0.0  0.01  1.0

data_K2HfCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   6.61
_cell_length_c   7.5
_cell_angle_alpha   116.16
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfCr
_chemical_formula_sum   'K2 Hf1 Cr1'
_cell_volume   137.99
_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  K0  1  0.05  0.05  0.05  1.0
  K  K1  1  0.92  0.32  0.92  1.0
  Hf  Hf2  1  0.49  0.8  0.8  1.0
  Cr  Cr3  1  0.99  0.99  0.99  1.0

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