data_[Mg16Be8]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8222]
_cell_length_b [3.4557]
_cell_length_c [14.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg2Be]
_chemical_formula_sum '[Mg16 Be8]'
_cell_volume [438.6470]
_cell_formula_units_Z [8]
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  2  0.0689  0.7500  0.4272  1
  Mg  Mg1  2  0.1326  0.7500  0.0245  1
  Mg  Mg2  2  0.2282  0.2500  0.8547  1
  Mg  Mg3  2  0.2574  0.2500  0.5823  1
  Mg  Mg4  2  0.2912  0.7500  0.2124  1
  Mg  Mg5  2  0.3978  0.7500  0.4187  1
  Mg  Mg6  2  0.4261  0.7500  0.7256  1
  Mg  Mg7  2  0.4401  0.2500  0.0715  1
  Be  Be8  2  0.0245  0.7500  0.2540  1
  Be  Be9  2  0.0254  0.2500  0.1647  1
  Be  Be10  2  0.1012  0.7500  0.7103  1
  Be  Be11  2  0.1450  0.2500  0.3040  1
]