data_[Y3Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [17.0040]
_cell_length_b [17.0040]
_cell_length_c [10.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [YCl3]
_chemical_formula_sum '[Y3 Cl9]'
_cell_volume [2676.5182]
_cell_formula_units_Z [3]
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
[
  Y  Y0  1  0.6667  0.3333  0.0814  1
  Y  Y1  1  0.6667  0.3333  0.4151  1
  Y  Y2  1  0.6667  0.3333  0.7476  1
  Cl  Cl3  3  0.5432  0.3191  0.2491  1
  Cl  Cl4  3  0.5487  0.2156  0.5813  1
  Cl  Cl5  3  0.5683  0.3645  0.9139  1
]