data_Fe2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   147.33
_cell_angle_beta   130.55
_cell_angle_gamma   60.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PIr
_chemical_formula_sum   'Fe2 P1 Ir1'
_cell_volume   49.1
_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
  Fe  Fe0  1  0.0  0.07  0.92  1.0
  Fe  Fe1  1  0.0  0.0  0.13  1.0
  P  P3  1  0.0  0.0  0.47  1.0
  Ir  Ir2  1  0.0  0.07  0.29  1.0

data_Fe2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.14
_cell_length_c   4.94
_cell_angle_alpha   114.73
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PIr
_chemical_formula_sum   'Fe2 P1 Ir1'
_cell_volume   49.1
_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
  Fe  Fe0  1  0.08  0.14  0.14  1.0
  Fe  Fe1  1  0.87  0.87  0.87  1.0
  P  P2  1  0.53  0.53  0.53  1.0
  Ir  Ir3  1  0.71  0.78  0.78  1.0

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