data_K2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.42
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BIr
_chemical_formula_sum   'K2 B1 Ir1'
_cell_volume   99.23
_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  K2  1  0.42  0.0  0.93  1.0
  K  K3  1  1.0  0.71  0.3  1.0
  B  B0  1  0.49  0.0  0.12  1.0
  Ir  Ir1  1  0.37  0.71  0.19  1.0

data_K2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.42
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BIr
_chemical_formula_sum   'K2 B1 Ir1'
_cell_volume   99.23
_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  0.42  0.0  0.93  1.0
  K  K1  1  1.0  0.71  0.3  1.0
  B  B2  1  0.49  0.0  0.12  1.0
  Ir  Ir3  1  0.37  0.71  0.19  1.0

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