data_[Th2In2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1185]
_cell_length_b [6.7366]
_cell_length_c [7.0929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThInSe4]
_chemical_formula_sum '[Th2 In2 Se8]'
_cell_volume [339.0592]
_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  0.0000  0.0000  0.0000  1
  In  In1  2  0.5000  0.0000  0.5000  1
  Se  Se2  4  0.1568  0.6373  0.8598  1
  Se  Se3  4  0.3727  0.1278  0.8699  1
]