data_[Th4Zr8As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9666]
_cell_length_b [12.7308]
_cell_length_c [13.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th(ZrAs2)2]
_chemical_formula_sum '[Th4 Zr8 As16]'
_cell_volume [656.7848]
_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
[
  Th  Th0  4  0.0000  0.3919  0.2500  1
  Zr  Zr1  8  0.0000  0.1341  0.0577  1
  As  As2  8  0.0000  0.2349  0.6282  1
  As  As3  4  0.0000  0.0622  0.2500  1
  As  As4  4  0.0000  0.5000  0.0000  1
]