data_KHfNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfNb2
_chemical_formula_sum   'K1 Hf1 Nb2'
_cell_volume   110.2
_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  0.32  1.0
  Hf  Hf0  1  0.69  0.69  0.9  1.0
  Nb  Nb2  1  0.69  0.69  0.91  1.0
  Nb  Nb3  1  0.0  0.0  0.27  1.0

data_KHfNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfNb2
_chemical_formula_sum   'K2 Hf2 Nb4'
_cell_volume   220.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.32  1.0
  Hf  Hf1  2  0.19  0.5  0.9  1.0
  Nb  Nb2  2  0.0  0.0  0.27  1.0
  Nb  Nb3  2  0.19  0.5  0.91  1.0

K Hf Nb Nb
K Hf Nb Nb 0 3 o o o 1 2 o o o 