data_[Ca2La2Ce2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ce  1.1200  1.8500  1.0800
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6340]
_cell_length_b [3.6340]
_cell_length_c [16.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaLaCe]
_chemical_formula_sum '[Ca2 La2 Ce2]'
_cell_volume [214.0376]
_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  0.9960  1
  La  La1  2  0.0000  0.0000  0.6784  1
  Ce  Ce2  2  0.0000  0.0000  0.3256  1
]