data_[Be4Nb2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9458]
_cell_length_b [9.9924]
_cell_length_c [6.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Be2NbI8]
_chemical_formula_sum '[Be4 Nb2 I16]'
_cell_volume [920.2043]
_cell_formula_units_Z [2]
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  4  0.1755  0.0000  0.6277  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.0846  0.1920  0.7518  1
  I  I3  4  0.1637  0.5000  0.2741  1
  I  I4  4  0.1705  0.0000  0.2504  1
]