data_[Th8Se10Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1109]
_cell_length_b [4.2142]
_cell_length_c [8.0594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th4Se5Cl]
_chemical_formula_sum '[Th8 Se10 Cl2]'
_cell_volume [596.5890]
_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  4  0.0014  0.0000  0.7584  1
  Th  Th1  4  0.1619  0.5000  0.0931  1
  Se  Se2  4  0.1644  0.0000  0.3409  1
  Se  Se3  4  0.1714  0.0000  0.8331  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  Cl  Cl5  2  0.0000  0.5000  0.0000  1
]