data_[Li8Th6Ni2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0261]
_cell_length_b [7.9777]
_cell_length_c [8.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Th3NiSe8]
_chemical_formula_sum '[Li8 Th6 Ni2 Se16]'
_cell_volume [754.5956]
_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
[
  Li  Li0  4  0.2500  0.2500  0.5000  1
  Li  Li1  2  0.0000  0.0000  0.0000  1
  Li  Li2  2  0.0000  0.5000  0.0000  1
  Th  Th3  4  0.2500  0.2500  0.0000  1
  Th  Th4  2  0.0000  0.5000  0.5000  1
  Ni  Ni5  2  0.0000  0.0000  0.5000  1
  Se  Se6  8  0.0008  0.2237  0.7364  1
  Se  Se7  4  0.2274  0.5000  0.2384  1
  Se  Se8  4  0.2476  0.0000  0.2680  1
]