data_[Li6Be6H6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4029]
_cell_length_b [3.4029]
_cell_length_c [28.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiBeHS]
_chemical_formula_sum '[Li6 Be6 H6 S6]'
_cell_volume [284.2163]
_cell_formula_units_Z [6]
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
[
  Li  Li0  3  -0.0000  -0.0000  0.5000  1.0
  Li  Li1  3  0.0000  0.0000  0.0000  1.0
  Be  Be2  6  0.0000  0.0000  0.2450  1.0
  H  H3  6  0.0000  0.0000  0.1947  1.0
  S  S4  6  0.0000  0.0000  0.3944  1.0
]