data_[Nd6Y3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8276]
_cell_length_b [3.8276]
_cell_length_c [32.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd2YI]
_chemical_formula_sum '[Nd6 Y3 I3]'
_cell_volume [410.8021]
_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
[
  Nd  Nd0  3  0.0000  0.0000  0.0893  1.0
  Nd  Nd1  3  0.0000  0.0000  0.2440  1.0
  Y  Y2  3  0.0000  0.0000  0.6669  1.0
  I  I3  3  0.0000  0.0000  0.4998  1.0
]