data_[Pr2Be1P3Ir4]
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
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1242]
_cell_length_b [4.1242]
_cell_length_c [9.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2BeP3Ir4]
_chemical_formula_sum '[Pr2 Be1 P3 Ir4]'
_cell_volume [165.8616]
_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
[
  Pr  Pr0  2  0.0000  0.5000  0.7404  1.0
  Be  Be1  1  0.5000  0.5000  0.5000  1.0
  P  P2  2  0.0000  0.5000  0.1407  1.0
  P  P3  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  2  0.0000  0.5000  0.3827  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
  Ir  Ir6  1  0.5000  0.5000  0.0000  1.0
]