data_[Th2S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.0728]
_cell_length_b [5.0728]
_cell_length_c [18.1408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Th2S3]
_chemical_formula_sum '[Th2 S3]'
_cell_volume [466.8211]
_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
[
  Th  Th0  2  0.0000  0.5000  0.5105  1
  S  S1  1  0.0000  0.0000  0.4556  1
  S  S2  1  0.5000  0.5000  0.4254  1
  S  S3  1  0.5000  0.5000  0.5985  1
]