data_KNb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.24
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Bi
_chemical_formula_sum   'K1 Nb2 Bi1'
_cell_volume   116.74
_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  0.32  0.0  0.13  1.0
  Nb  Nb2  1  0.27  0.12  0.17  1.0
  Nb  Nb3  1  0.96  0.0  0.41  1.0
  Bi  Bi0  1  0.94  0.12  0.6  1.0

data_KNb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.24
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Bi
_chemical_formula_sum   'K1 Nb2 Bi1'
_cell_volume   116.74
_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  0.32  0.0  0.13  1.0
  Nb  Nb1  1  0.27  0.12  0.17  1.0
  Nb  Nb2  1  0.96  0.0  0.41  1.0
  Bi  Bi3  1  0.94  0.12  0.6  1.0

K Nb Nb Bi
K Nb Nb Bi 0 1 o o o 2 3 o o o 