data_[Al4Tl4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8107]
_cell_length_b [7.0890]
_cell_length_c [9.3561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlTlCl4]
_chemical_formula_sum '[Al4 Tl4 Cl16]'
_cell_volume [717.0188]
_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
[
  Al  Al0  4  0.0638  0.2500  0.3154  1
  Tl  Tl1  4  0.1874  0.2500  0.8079  1
  Cl  Cl2  8  0.0736  0.0027  0.1800  1
  Cl  Cl3  4  0.1101  0.7500  0.5744  1
  Cl  Cl4  4  0.2216  0.2500  0.4551  1
]