data_[Rb4Be4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0450]
_cell_length_b [9.9104]
_cell_length_c [13.9613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBeI3]
_chemical_formula_sum '[Rb4 Be4 I12]'
_cell_volume [926.6844]
_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
[
  Rb  Rb0  4  0.3258  0.6151  0.2585  1.0
  Be  Be1  4  0.3062  0.1643  0.4045  1.0
  I  I2  4  0.1539  0.0174  0.2510  1.0
  I  I3  4  0.1919  0.1863  0.5235  1.0
  I  I4  4  0.4291  0.7015  0.5602  1.0
]