data_NbP4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   11.89
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP4Ir
_chemical_formula_sum   'Nb4 P16 Ir4'
_cell_volume   379.41
_cell_formula_units_Z   4
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
  Nb  Nb4  1  0.0  0.07  0.98  1.0
  Nb  Nb5  1  0.59  0.81  0.97  1.0
  Nb  Nb6  1  0.0  0.78  0.79  1.0
  Nb  Nb7  1  0.59  0.11  0.79  1.0
  P  P8  1  0.0  0.75  0.28  1.0
  P  P9  1  0.59  0.14  0.28  1.0
  P  P10  1  0.0  0.95  0.4  1.0
  P  P11  1  0.59  0.94  0.39  1.0
  P  P12  1  0.0  0.7  0.3  1.0
  P  P13  1  0.59  0.19  0.31  1.0
  P  P14  1  0.0  0.13  0.66  1.0
  P  P15  1  0.59  0.76  0.66  1.0
  P  P16  1  0.0  0.81  0.88  1.0
  P  P17  1  0.59  0.07  0.89  1.0
  P  P18  1  0.0  0.19  0.11  1.0
  P  P19  1  0.59  0.69  0.11  1.0
  P  P20  1  0.0  0.08  0.56  1.0
  P  P21  1  0.59  0.81  0.57  1.0
  P  P22  1  0.0  0.95  0.67  1.0
  P  P23  1  0.59  0.94  0.67  1.0
  Ir  Ir0  1  0.0  0.62  0.04  1.0
  Ir  Ir1  1  0.59  0.27  0.05  1.0
  Ir  Ir2  1  0.0  0.64  0.07  1.0
  Ir  Ir3  1  0.59  0.25  0.06  1.0

data_NbP4Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   10.01
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP4Ir
_chemical_formula_sum   'Nb4 P16 Ir4'
_cell_volume   379.41
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.0  0.02  0.93  1.0
  Nb  Nb1  1  0.0  0.21  0.22  1.0
  Nb  Nb2  1  0.41  0.03  0.19  1.0
  Nb  Nb3  1  0.41  0.21  0.89  1.0
  P  P4  1  0.0  0.12  0.19  1.0
  P  P5  1  0.0  0.33  0.05  1.0
  P  P6  1  0.0  0.34  0.87  1.0
  P  P7  1  0.0  0.44  0.92  1.0
  P  P8  1  0.0  0.6  0.05  1.0
  P  P9  1  0.0  0.7  0.3  1.0
  P  P10  1  0.0  0.72  0.25  1.0
  P  P11  1  0.0  0.89  0.81  1.0
  P  P12  1  0.41  0.11  0.93  1.0
  P  P13  1  0.41  0.33  0.06  1.0
  P  P14  1  0.41  0.34  0.24  1.0
  P  P15  1  0.41  0.43  0.19  1.0
  P  P16  1  0.41  0.61  0.06  1.0
  P  P17  1  0.41  0.69  0.81  1.0
  P  P18  1  0.41  0.72  0.86  1.0
  P  P19  1  0.41  0.89  0.31  1.0
  Ir  Ir20  1  0.0  0.93  0.36  1.0
  Ir  Ir21  1  0.0  0.96  0.38  1.0
  Ir  Ir22  1  0.41  0.94  0.75  1.0
  Ir  Ir23  1  0.41  0.95  0.73  1.0

Nb Nb Nb Nb P P P P P P P P P P P P P P P P Ir Ir Ir Ir