data_[Y3Se1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.6941]
_cell_length_b [8.6941]
_cell_length_c [7.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Y3SeI7]
_chemical_formula_sum '[Y3 Se1 I7]'
_cell_volume [493.8044]
_cell_formula_units_Z [1]
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  3  0.0171  0.5086  0.2274  1.0
  Se  Se1  1  0.3333  0.6667  0.4185  1.0
  I  I2  3  0.1682  0.3365  0.9832  1.0
  I  I3  3  0.3388  0.1694  0.4498  1.0
  I  I4  1  0.6667  0.3333  0.9855  1.0
]