data_KBi2Ir
_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   151.28
_cell_angle_beta   126.26
_cell_angle_gamma   62.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2Ir
_chemical_formula_sum   'K1 Bi2 Ir1'
_cell_volume   117.02
_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  0.0  0.04  0.19  1.0
  Bi  Bi1  1  0.67  0.0  0.58  1.0
  Ir  Ir2  1  0.0  0.0  0.76  1.0

data_KBi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   6.08
_cell_length_c   6.73
_cell_angle_alpha   116.87
_cell_angle_beta   104.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2Ir
_chemical_formula_sum   'K1 Bi2 Ir1'
_cell_volume   117.02
_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  0.0  0.58  0.91  1.0
  Bi  Bi2  1  0.96  0.15  0.15  1.0
  Ir  Ir3  1  0.0  0.76  0.76  1.0

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