data_[Ce4Ta2Se12]
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 [P2_1/c]
_cell_length_a [6.5227]
_cell_length_b [7.6191]
_cell_length_c [11.1597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce2TaSe6]
_chemical_formula_sum '[Ce4 Ta2 Se12]'
_cell_volume [456.0333]
_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  0.2110  0.1219  0.7497  1.0
  Ta  Ta1  2  0.5000  0.0000  0.5000  1.0
  Se  Se2  4  0.1059  0.1699  0.4410  1.0
  Se  Se3  4  0.2888  0.6936  0.4417  1.0
  Se  Se4  4  0.3574  0.0277  0.2329  1.0
]