data_[Ca4La4Si16]
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 [Pbam]
_cell_length_a [8.3369]
_cell_length_b [14.4426]
_cell_length_c [4.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CaLaSi4]
_chemical_formula_sum '[Ca4 La4 Si16]'
_cell_volume [524.8438]
_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  4  0.1400  0.4130  0.0000  1
  La  La1  4  0.1240  0.1391  0.0000  1
  Si  Si2  4  0.0271  0.2947  0.5000  1
  Si  Si3  4  0.1143  0.5590  0.5000  1
  Si  Si4  4  0.1261  0.9664  0.5000  1
  Si  Si5  4  0.1876  0.8058  0.5000  1
]