data_[Th6Ru2Se2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5159]
_cell_length_b [4.0328]
_cell_length_c [10.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th3RuSeS]
_chemical_formula_sum '[Th6 Ru2 Se2 S2]'
_cell_volume [307.2631]
_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
[
  Th  Th0  2  0.0686  0.7500  0.1688  1
  Th  Th1  2  0.2158  0.2500  0.5137  1
  Th  Th2  2  0.4049  0.7500  0.8443  1
  Ru  Ru3  2  0.0848  0.7500  0.6751  1
  Se  Se4  2  0.4188  0.7500  0.3337  1
  S  S5  2  0.2491  0.2500  0.0098  1
]