data_[Th2Ta2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.6627]
_cell_length_b [3.8755]
_cell_length_c [18.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThTaSe4]
_chemical_formula_sum '[Th2 Ta2 Se8]'
_cell_volume [969.2116]
_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  0.1415  0.7500  0.5013  1
  Ta  Ta1  2  0.3950  0.2500  0.4991  1
  Se  Se2  2  0.0372  0.2500  0.5891  1
  Se  Se3  2  0.2410  0.2500  0.4097  1
  Se  Se4  2  0.3225  0.7500  0.5843  1
  Se  Se5  2  0.4600  0.7500  0.4113  1
]