data_[Ce4Ta2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3384]
_cell_length_b [3.9386]
_cell_length_c [10.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2TaSe8]
_chemical_formula_sum '[Ce4 Ta2 Se16]'
_cell_volume [645.2880]
_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
[
  Ce  Ce0  4  0.1597  0.0000  0.8080  1
  Ta  Ta1  2  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.0202  0.0000  0.1780  1
  Se  Se3  4  0.0929  0.5000  0.6029  1
  Se  Se4  4  0.1596  0.5000  0.0243  1
  Se  Se5  4  0.2424  0.5000  0.6738  1
]