data_[Zr32Pa16As48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.8525]
_cell_length_b [11.1781]
_cell_length_c [23.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Zr2PaAs3]
_chemical_formula_sum '[Zr32 Pa16 As48]'
_cell_volume [2091.5085]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  16  0.0000  0.0000  0.2504  1
  Zr  Zr1  16  0.0000  0.0000  0.4179  1
  Pa  Pa2  16  0.0000  0.0000  0.0831  1
  As  As3  32  0.0048  0.2541  0.9179  1
  As  As4  16  0.0085  0.2500  0.7500  1
]