data_[Na1Y1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6285]
_cell_length_b [4.4661]
_cell_length_c [8.0037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaYI4]
_chemical_formula_sum '[Na1 Y1 I4]'
_cell_volume [272.6768]
_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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1.0
  Y  Y1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2240  0.0000  0.6928  1.0
  I  I3  2  0.2336  0.5000  0.1497  1.0
]