data_[Ba4Be4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.3951]
_cell_length_b [5.8274]
_cell_length_c [6.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaBeSO]
_chemical_formula_sum '[Ba4 Be4 S4 O4]'
_cell_volume [321.7534]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.2117  0.0204  0.7500  1
  Be  Be1  4  0.4245  0.5392  0.7500  1
  S  S2  4  0.1719  0.5220  0.7500  1
  O  O3  4  0.4967  0.7082  0.2500  1
]