data_[Th16Ni24As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.6084]
_cell_length_b [8.5153]
_cell_length_c [14.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th2Ni3As]
_chemical_formula_sum '[Th16 Ni24 As8]'
_cell_volume [921.8712]
_cell_formula_units_Z [8]
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  8  0.2374  0.0000  0.5000  1
  Th  Th1  8  0.2500  0.2500  0.2500  1
  Ni  Ni2  16  0.0000  0.2470  0.0864  1
  Ni  Ni3  8  0.0000  0.0000  0.3353  1
  As  As4  8  0.0000  0.0000  0.1667  1
]