data_[Y8Th2Se10]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0856]
_cell_length_b [5.8321]
_cell_length_c [20.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y4ThSe5]
_chemical_formula_sum '[Y8 Th2 Se10]'
_cell_volume [493.2316]
_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  0.0000  0.0000  0.2008  1
  Y  Y1  4  0.0000  0.0000  0.4026  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.5000  0.1990  1
  Se  Se4  4  0.0000  0.5000  0.3950  1
  Se  Se5  2  0.0000  0.5000  0.0000  1
]