data_[Nd1Sm1B2P2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0028]
_cell_length_b [4.0028]
_cell_length_c [8.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NdSmB2(PIr)2]
_chemical_formula_sum '[Nd1 Sm1 B2 P2 Ir2]'
_cell_volume [134.6407]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.8045  1
  Sm  Sm1  1  0.5000  0.5000  0.1936  1
  B  B2  1  0.0000  0.0000  0.3903  1
  B  B3  1  0.5000  0.5000  0.6105  1
  P  P4  1  0.0000  0.0000  0.1527  1
  P  P5  1  0.5000  0.5000  0.8498  1
  Ir  Ir6  2  0.0000  0.5000  0.4993  1
]