data_[Be4Ir4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1748]
_cell_length_b [3.9073]
_cell_length_c [10.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeIrI]
_chemical_formula_sum '[Be4 Ir4 I4]'
_cell_volume [283.7439]
_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
[
  Be  Be0  4  0.0635  0.0000  0.9067  1
  Ir  Ir1  4  0.2393  0.0000  0.0961  1
  I  I2  4  0.2395  0.5000  0.2848  1
]