data_[Lu6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5524]
_cell_length_b [7.5524]
_cell_length_c [22.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LuI3]
_chemical_formula_sum '[Lu6 I18]'
_cell_volume [1123.8117]
_cell_formula_units_Z [6]
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
[
  Lu  Lu0  6  0.0000  0.0000  0.1666  1.0
  I  I1  18  0.0002  0.6441  0.4237  1.0
]