data_[Y12Tl4S24]
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 [Cmc2_1]
_cell_length_a [10.7440]
_cell_length_b [13.4701]
_cell_length_c [6.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3TlS6]
_chemical_formula_sum '[Y12 Tl4 S24]'
_cell_volume [964.3936]
_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  8  0.1871  0.0981  0.0172  1.0
  Y  Y1  4  0.0000  0.4059  0.1070  1.0
  Tl  Tl2  4  0.0000  0.2016  0.4994  1.0
  S  S3  8  0.1626  0.4684  0.8144  1.0
  S  S4  8  0.1748  0.2736  0.2792  1.0
  S  S5  4  0.0000  0.0301  0.3141  1.0
  S  S6  4  0.0000  0.2209  0.8726  1.0
]