data_[Pr4Be4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8500]
_cell_length_b [5.7468]
_cell_length_c [7.6398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrBeIr]
_chemical_formula_sum '[Pr4 Be4 Ir4]'
_cell_volume [232.8334]
_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
[
  Pr  Pr0  4  0.1968  0.6300  0.8814  1.0
  Be  Be1  4  0.2878  0.1418  0.0527  1.0
  Ir  Ir2  4  0.3676  0.1036  0.7920  1.0
]