data_KHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   2.72
_cell_angle_alpha   98.21
_cell_angle_beta   98.21
_cell_angle_gamma   120.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTa2
_chemical_formula_sum   'K1 Hf1 Ta2'
_cell_volume   88.62
_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  0.11  0.0  0.0  1.0
  Ta  Ta2  1  0.16  0.73  0.3  1.0
  Ta  Ta3  1  0.16  0.27  0.3  1.0

data_KHfTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   6.03
_cell_length_c   6.29
_cell_angle_alpha   116.48
_cell_angle_beta   98.21
_cell_angle_gamma   98.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfTa2
_chemical_formula_sum   'K1 Hf1 Ta2'
_cell_volume   88.62
_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  -0.0  0.0  0.11  1.0
  Ta  Ta2  1  0.04  0.73  0.89  1.0
  Ta  Ta3  1  0.57  0.27  0.43  1.0

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