data_[Ca8La20Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.6476]
_cell_length_b [7.7847]
_cell_length_c [7.8063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2La5Si2]
_chemical_formula_sum '[Ca8 La20 Si8]'
_cell_volume [1254.7504]
_cell_formula_units_Z [4]
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  8  0.2324  0.0000  0.0000  1
  La  La1  16  0.1030  0.1801  0.6780  1
  La  La2  4  0.0000  0.0000  0.0000  1
  Si  Si3  8  0.0000  0.1118  0.3869  1
]