data_[Y4Tl4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4818]
_cell_length_b [6.6790]
_cell_length_c [7.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YTlCl4]
_chemical_formula_sum '[Y4 Tl4 Cl16]'
_cell_volume [784.6759]
_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
[
  Y  Y0  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl1  4  0.0000  0.2496  0.2500  1.0
  Cl  Cl2  8  0.0995  0.3937  0.9565  1.0
  Cl  Cl3  8  0.1958  0.0657  0.6652  1.0
]