data_[Mg10Be2]
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 [Cm]
_cell_length_a [11.7122]
_cell_length_b [3.0589]
_cell_length_c [7.0547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg5Be]
_chemical_formula_sum '[Mg10 Be2]'
_cell_volume [243.3708]
_cell_formula_units_Z [2]
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  0.0410  0.0000  0.5943  1
  Mg  Mg1  2  0.1777  0.5000  0.3454  1
  Mg  Mg2  2  0.1907  0.5000  0.9376  1
  Mg  Mg3  2  0.3486  0.0000  0.7238  1
  Mg  Mg4  2  0.3966  0.0000  0.2259  1
  Be  Be5  2  0.0121  0.0000  0.0062  1
]