data_[Li4Be4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0808]
_cell_length_b [3.9805]
_cell_length_c [9.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiBeI]
_chemical_formula_sum '[Li4 Be4 I4]'
_cell_volume [261.6459]
_cell_formula_units_Z [4]
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
[
  Li  Li0  2  0.0875  0.0000  0.8413  1
  Li  Li1  2  0.0936  0.0000  0.2359  1
  Be  Be2  2  0.2550  0.5000  0.7231  1
  Be  Be3  2  0.4307  0.0000  0.6677  1
  I  I4  2  0.2601  0.5000  0.0292  1
  I  I5  2  0.4245  0.0000  0.4068  1
]