data_[Pa4Fe20As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8761]
_cell_length_b [12.6261]
_cell_length_c [10.7467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PaFe5As3]
_chemical_formula_sum '[Pa4 Fe20 As12]'
_cell_volume [525.9467]
_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
[
  Pa  Pa0  4  0.0000  0.2178  0.2500  1
  Fe  Fe1  8  0.0000  0.1874  0.5590  1
  Fe  Fe2  8  0.0000  0.4551  0.1321  1
  Fe  Fe3  4  0.0000  0.0000  0.0000  1
  As  As4  8  0.0000  0.3678  0.5602  1
  As  As5  4  0.0000  0.0936  0.7500  1
]