data_KBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   5.85
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi3
_chemical_formula_sum   'K1 Bi3'
_cell_volume   136.4
_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  K3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.72  0.93  0.07  1.0
  Bi  Bi1  1  0.72  0.0  0.39  1.0
  Bi  Bi2  1  0.72  0.93  0.71  1.0

data_KBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.85
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi3
_chemical_formula_sum   'K1 Bi3'
_cell_volume   136.4
_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
  Bi  Bi1  1  0.72  0.0  0.39  1.0
  Bi  Bi2  1  0.72  0.93  0.07  1.0
  Bi  Bi3  1  0.72  0.93  0.71  1.0

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