data_K2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   139.39
_cell_angle_beta   139.39
_cell_angle_gamma   58.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbBi
_chemical_formula_sum   'K2 Nb1 Bi1'
_cell_volume   127.65
_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  0.33  0.93  1.0
  K  K2  1  0.33  0.0  0.93  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.86  1.0

data_K2NbBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2NbBi
_chemical_formula_sum   'K4 Nb2 Bi2'
_cell_volume   255.29
_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  4  0.17  0.17  0.4  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.14  1.0

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