data_[Y6Th8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2364]
_cell_length_b [11.2451]
_cell_length_c [7.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3(ThS2)4]
_chemical_formula_sum '[Y6 Th8 S16]'
_cell_volume [711.3481]
_cell_formula_units_Z [2]
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  0.5000  1
  Y  Y1  2  0.0000  0.5000  0.5000  1
  Th  Th2  4  0.2500  0.2500  0.0000  1
  Th  Th3  2  0.0000  0.0000  0.0000  1
  Th  Th4  2  0.0000  0.0000  0.5000  1
  S  S5  4  0.0000  0.2543  0.5000  1
  S  S6  4  0.0000  0.2569  0.0000  1
  S  S7  4  0.2372  0.5000  0.9913  1
  S  S8  4  0.2409  0.5000  0.4884  1
]