data_[Be4Cu4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0148]
_cell_length_b [4.5062]
_cell_length_c [6.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeCuI]
_chemical_formula_sum '[Be4 Cu4 I4]'
_cell_volume [321.2570]
_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  0.0726  0.2500  0.1501  1
  Cu  Cu1  2  0.2109  0.5000  0.0548  1
  Cu  Cu2  2  0.2524  0.0000  0.2439  1
  I  I3  2  0.0015  0.5000  0.4149  1
  I  I4  2  0.3861  0.5000  0.8854  1
]