data_[Mg4Be4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [P2_12_12_1]
_cell_length_a [4.8889]
_cell_length_b [6.3825]
_cell_length_c [6.8167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MgBeSO]
_chemical_formula_sum '[Mg4 Be4 S4 O4]'
_cell_volume [212.7051]
_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
[
  Mg  Mg0  4  0.1090  0.5657  0.3055  1
  Be  Be1  4  0.1282  0.7964  0.9096  1
  S  S2  4  0.0312  0.1153  0.8451  1
  O  O3  4  0.0524  0.2516  0.3998  1
]