data_[Be12S12]
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 [C2]
_cell_length_a [10.2156]
_cell_length_b [7.6510]
_cell_length_c [18.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeS]
_chemical_formula_sum '[Be12 S12]'
_cell_volume [1476.5192]
_cell_formula_units_Z [12]
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  0.1300  0.1899  0.5209  1
  Be  Be1  4  0.1479  0.5803  0.4819  1
  Be  Be2  4  0.1590  0.9177  0.4334  1
  S  S3  4  0.2304  0.6906  0.3970  1
  S  S4  4  0.2489  0.1497  0.4306  1
  S  S5  2  0.0000  0.4068  0.5000  1
  S  S6  2  0.0000  0.9702  0.5000  1
]