data_[Be4I4Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0906]
_cell_length_b [5.8539]
_cell_length_c [6.2428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeIBr]
_chemical_formula_sum '[Be4 I4 Br4]'
_cell_volume [425.2125]
_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  0.0000  0.2383  0.0000  1
  I  I1  4  0.1148  0.5000  0.3237  1
  Br  Br2  4  0.1039  0.0000  0.9070  1
]