data_[Mg10Be6]
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 [Cmmm]
_cell_length_a [7.1509]
_cell_length_b [8.7547]
_cell_length_c [4.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg5Be3]
_chemical_formula_sum '[Mg10 Be6]'
_cell_volume [268.5184]
_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  4  0.2129  0.5000  0.5000  1
  Mg  Mg1  4  0.2500  0.2500  0.0000  1
  Mg  Mg2  2  0.0000  0.0000  0.0000  1
  Be  Be3  4  0.0000  0.2305  0.5000  1
  Be  Be4  2  0.0000  0.5000  0.0000  1
]