data_[Cs4Be4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [11.6235]
_cell_length_b [9.9469]
_cell_length_c [11.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CsBeI3]
_chemical_formula_sum '[Cs4 Be4 I12]'
_cell_volume [1330.8055]
_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
[
  Cs  Cs0  4  0.2500  0.6209  0.5801  1.0
  Be  Be1  4  0.2500  0.1895  0.7051  1.0
  I  I2  8  0.0795  0.1939  0.1857  1.0
  I  I3  4  0.2500  0.5368  0.2517  1.0
]