data_[Pr2Sc2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [5.3330]
_cell_length_b [4.8543]
_cell_length_c [6.0319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrScIr]
_chemical_formula_sum '[Pr2 Sc2 Ir2]'
_cell_volume [150.3898]
_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
[
  Pr  Pr0  2  0.2060  0.7500  0.3989  1
  Sc  Sc1  2  0.3362  0.2500  0.0157  1
  Ir  Ir2  2  0.1240  0.7500  0.8669  1
]