data_[K4Be4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [8.0302]
_cell_length_b [9.3717]
_cell_length_c [13.7650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBeI3]
_chemical_formula_sum '[K4 Be4 I12]'
_cell_volume [860.5143]
_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
[
  K  K0  4  0.3147  0.1223  0.7580  1.0
  Be  Be1  4  0.3012  0.6617  0.9042  1.0
  I  I2  4  0.1300  0.5076  0.7478  1.0
  I  I3  4  0.2033  0.6895  0.0323  1.0
  I  I4  4  0.4343  0.2017  0.0674  1.0
]