data_[Ca2Ce2C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3435]
_cell_length_b [6.3371]
_cell_length_c [5.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaCeC4]
_chemical_formula_sum '[Ca2 Ce2 C8]'
_cell_volume [183.1164]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  C  C2  4  0.0000  0.1026  0.5000  1.0
  C  C3  4  0.0000  0.3990  0.0000  1.0
]