data_[Y2Th4S10]
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 [Pbam]
_cell_length_a [7.7650]
_cell_length_b [12.0347]
_cell_length_c [3.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [YTh2S5]
_chemical_formula_sum '[Y2 Th4 S10]'
_cell_volume [368.9882]
_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  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0187  0.3230  0.5000  1
  S  S2  4  0.1670  0.1054  0.5000  1
  S  S3  4  0.1851  0.8036  0.0000  1
  S  S4  2  0.0000  0.5000  0.0000  1
]