data_[Nd2Sc2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4661]
_cell_length_b [4.5065]
_cell_length_c [7.0819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdScIr]
_chemical_formula_sum '[Nd2 Sc2 Ir2]'
_cell_volume [142.1517]
_cell_formula_units_Z [2]
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  2  0.2371  0.2500  0.8710  1.0
  Sc  Sc1  2  0.2577  0.7500  0.5022  1.0
  Ir  Ir2  2  0.2005  0.2500  0.2783  1.0
]