data_KHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   121.61
_cell_angle_beta   121.61
_cell_angle_gamma   87.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTa2
_chemical_formula_sum   'K1 Hf1 Ta2'
_cell_volume   86.54
_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  K1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.44  0.81  1.0
  Ta  Ta2  1  0.44  0.0  0.81  1.0
  Ta  Ta3  1  0.0  0.0  0.63  1.0

data_KHfTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.01
_cell_angle_alpha   119.19
_cell_angle_beta   119.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTa2
_chemical_formula_sum   'K1 Hf1 Ta2'
_cell_volume   86.54
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.37  0.81  0.37  1.0
  Ta  Ta2  1  0.63  0.63  0.63  1.0
  Ta  Ta3  1  0.81  0.37  0.37  1.0

K Hf Ta Ta
K Hf Ta Ta 0 3 o o - 1 3 o o o 2 3 o o o 