data_[Be2S10I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0324]
_cell_length_b [23.6828]
_cell_length_c [4.1867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeS5I]
_chemical_formula_sum '[Be2 S10 I2]'
_cell_volume [439.3053]
_cell_formula_units_Z [2]
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  2  0.0000  0.8107  0.5000  1
  S  S1  4  0.1367  0.3710  0.2713  1
  S  S2  4  0.1654  0.0934  0.2635  1
  S  S3  2  0.0000  0.0373  0.5000  1
  I  I4  2  0.0000  0.7537  0.0000  1
]