data_[Be6S6]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4758]
_cell_length_b [17.0716]
_cell_length_c [29.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BeS]
_chemical_formula_sum '[Be6 S6]'
_cell_volume [1754.5691]
_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
[
  Be  Be0  4  0.5000  0.0919  0.5021  1
  Be  Be1  2  0.0000  0.0000  0.5051  1
  S  S2  4  0.0000  0.1107  0.4713  1
  S  S3  2  0.5000  0.0000  0.5481  1
]