data_[Be6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [11.6246]
_cell_length_b [11.6246]
_cell_length_c [3.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BeI]
_chemical_formula_sum '[Be6 I6]'
_cell_volume [448.0631]
_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
[
  Be  Be0  6  0.2394  0.5504  0.2500  1
  I  I1  6  0.1327  0.4194  0.7500  1
]