data_[Mg4Be4H16]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.1147]
_cell_length_b [6.1147]
_cell_length_c [5.2632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [MgBeH4]
_chemical_formula_sum '[Mg4 Be4 H16]'
_cell_volume [196.7887]
_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  0.0000  0.0000  0.5000  1
  Be  Be1  4  0.0000  0.0000  0.0000  1
  H  H2  16  0.0000  0.1823  0.8292  1
]