data_[Li2Ca6Ce4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2882]
_cell_length_b [12.6133]
_cell_length_c [7.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa3(CeSe3)2]
_chemical_formula_sum '[Li2 Ca6 Ce4 Se12]'
_cell_volume [638.5486]
_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  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.1662  0.5000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Ce  Ce3  4  0.0000  0.3331  0.0000  1.0
  Se  Se4  8  0.2485  0.1650  0.2501  1.0
  Se  Se5  4  0.2469  0.0000  0.7501  1.0
]