data_KPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   6.72
_cell_angle_alpha   119.21
_cell_angle_beta   119.21
_cell_angle_gamma   28.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPIr2
_chemical_formula_sum   'K1 P1 Ir2'
_cell_volume   93.05
_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  0.92  0.0  0.9  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.5  0.0  0.41  1.0
  Ir  Ir1  1  0.34  0.0  0.39  1.0

data_KPIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.79
_cell_length_c   6.38
_cell_angle_alpha   66.83
_cell_angle_beta   77.07
_cell_angle_gamma   75.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPIr2
_chemical_formula_sum   'K1 P1 Ir2'
_cell_volume   93.05
_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  0.02  0.9  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.08  0.41  1.0
  Ir  Ir3  1  0.0  0.95  0.39  1.0

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