data_[Y2Tl2Se1S3]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0623]
_cell_length_b [4.0623]
_cell_length_c [15.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Y2Tl2SeS3]
_chemical_formula_sum '[Y2 Tl2 Se1 S3]'
_cell_volume [217.5195]
_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
[
  Y  Y0  1  0.6667  0.3333  0.5009  1
  Y  Y1  1  0.6667  0.3333  0.9938  1
  Tl  Tl2  1  0.0000  0.0000  0.7459  1
  Tl  Tl3  1  0.3333  0.6667  0.2541  1
  Se  Se4  1  0.0000  0.0000  0.1036  1
  S  S5  1  0.0000  0.0000  0.4045  1
  S  S6  1  0.3333  0.6667  0.5990  1
  S  S7  1  0.3333  0.6667  0.8981  1
]