data_[La12Y12Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.8446]
_cell_length_b [5.9507]
_cell_length_c [13.3435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaYCl]
_chemical_formula_sum '[La12 Y12 Cl12]'
_cell_volume [1074.5334]
_cell_formula_units_Z [12]
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
[
  La  La0  4  0.0638  0.4976  0.8994  1
  La  La1  4  0.2589  0.4903  0.3754  1
  La  La2  4  0.2602  0.0186  0.6449  1
  Y  Y3  4  0.0644  0.0025  0.7282  1
  Y  Y4  4  0.4623  0.0104  0.0386  1
  Y  Y5  4  0.4642  0.4918  0.3873  1
  Cl  Cl6  4  0.2591  0.0139  0.8639  1
  Cl  Cl7  4  0.2630  0.4761  0.1609  1
  Cl  Cl8  4  0.4041  0.2571  0.6515  1
]