data_K2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PIr
_chemical_formula_sum   'K2 P1 Ir1'
_cell_volume   83.49
_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  0.42  0.39  0.41  1.0
  K  K2  1  0.42  0.61  0.41  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.83  0.0  0.0  1.0

data_K2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.67
_cell_length_c   5.95
_cell_angle_alpha   118.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PIr
_chemical_formula_sum   'K2 P1 Ir1'
_cell_volume   83.49
_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  0.41  0.39  0.8  1.0
  K  K1  1  0.41  0.61  0.03  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.83  1.0

K K P Ir
K K P Ir 0 1 o o o 2 3 - o o 