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 [P2]
_cell_length_a [18.1537]
_cell_length_b [3.3424]
_cell_length_c [18.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [BeS]
_chemical_formula_sum '[Be6 S6]'
_cell_volume [953.9294]
_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  2  0.3288  0.4557  0.8955  1
  Be  Be1  2  0.3939  0.7892  0.0645  1
  Be  Be2  2  0.4358  0.1232  0.8316  1
  S  S3  2  0.3050  0.9361  0.9430  1
  S  S4  2  0.3648  0.6022  0.8091  1
  S  S5  2  0.4426  0.2690  0.1354  1
]