data_[Y12Tl4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1676]
_cell_length_b [6.6065]
_cell_length_c [9.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y3TlS]
_chemical_formula_sum '[Y12 Tl4 S4]'
_cell_volume [551.0212]
_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  0.0609  0.0878  0.3429  1.0
  Y  Y1  4  0.2042  0.5783  0.5422  1.0
  Y  Y2  4  0.3798  0.1304  0.7877  1.0
  Tl  Tl3  4  0.3824  0.6642  0.8839  1.0
  S  S4  4  0.0813  0.2383  0.6018  1.0
]