data_[Y1Th1P2Ir5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0692]
_cell_length_b [4.0692]
_cell_length_c [10.9040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YThP2Ir5]
_chemical_formula_sum '[Y1 Th1 P2 Ir5]'
_cell_volume [180.5578]
_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
[
  Y  Y0  1  0.0000  0.0000  0.0000  1
  Th  Th1  1  0.0000  0.0000  0.5000  1
  P  P2  2  0.5000  0.5000  0.2894  1
  Ir  Ir3  4  0.0000  0.5000  0.1984  1
  Ir  Ir4  1  0.5000  0.5000  0.5000  1
]