data_[Th4Se8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9980]
_cell_length_b [7.3008]
_cell_length_c [7.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThSe2]
_chemical_formula_sum '[Th4 Se8]'
_cell_volume [360.9487]
_cell_formula_units_Z [4]
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  0.2871  0.5543  0.6971  1
  Se  Se1  4  0.0778  0.6375  0.3129  1
  Se  Se2  4  0.4295  0.2368  0.4893  1
]