data_[Th16Al16Mo16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.0873]
_cell_length_b [11.0855]
_cell_length_c [18.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ThAlMo]
_chemical_formula_sum '[Th16 Al16 Mo16]'
_cell_volume [1065.1703]
_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
[
  Th  Th0  16  0.0000  0.1463  0.0000  1
  Al  Al1  16  0.0000  0.0000  0.4152  1
  Mo  Mo2  16  0.0000  0.0000  0.1299  1
]