data_[U1Al1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Al  1.6100  1.2500  0.6750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.7621]
_cell_length_b [6.7621]
_cell_length_c [17.7701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [UAlCl6]
_chemical_formula_sum '[U1 Al1 Cl6]'
_cell_volume [703.6854]
_cell_formula_units_Z [1]
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
[
  U  U0  1  0.3333  0.6667  0.5000  1
  Al  Al1  1  0.6667  0.3333  0.5000  1
  Cl  Cl2  6  0.3899  0.0450  0.5779  1
]