data_KHf2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   154.34
_cell_angle_beta   127.79
_cell_angle_gamma   59.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ta
_chemical_formula_sum   'K1 Hf2 Ta1'
_cell_volume   100.03
_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  0.66  1.0
  Hf  Hf0  1  0.0  0.0  0.2  1.0
  Hf  Hf1  1  0.0  0.93  0.17  1.0
  Ta  Ta3  1  0.48  0.0  0.55  1.0

data_KHf2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.85
_cell_length_c   6.65
_cell_angle_alpha   116.11
_cell_angle_beta   102.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ta
_chemical_formula_sum   'K1 Hf2 Ta1'
_cell_volume   100.03
_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  0.66  0.66  1.0
  Hf  Hf1  1  0.0  0.2  0.2  1.0
  Hf  Hf2  1  0.07  0.24  0.24  1.0
  Ta  Ta3  1  0.0  0.55  0.07  1.0

K Hf Hf Ta