data_[Na4Be4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.7939]
_cell_length_b [12.3846]
_cell_length_c [5.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaBeH3]
_chemical_formula_sum '[Na4 Be4 H12]'
_cell_volume [194.7164]
_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
[
  Na  Na0  4  0.0000  0.1666  0.7500  1.0
  Be  Be1  4  0.0000  0.4087  0.7500  1.0
  H  H2  8  0.0000  0.3438  0.5442  1.0
  H  H3  4  0.0000  0.0293  0.2500  1.0
]