data_[Mg4Be40B8]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.2479]
_cell_length_b [8.2137]
_cell_length_c [7.1551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg(Be5B)2]
_chemical_formula_sum '[Mg4 Be40 B8]'
_cell_volume [425.9535]
_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  0.1166  0.7500  1
  Be  Be1  8  0.0000  0.1784  0.1012  1
  Be  Be2  8  0.0000  0.3944  0.5835  1
  Be  Be3  8  0.1445  0.3860  0.2500  1
  Be  Be4  8  0.2238  0.0000  0.0000  1
  Be  Be5  8  0.2479  0.3611  0.7500  1
  B  B6  8  0.2500  0.2500  0.0000  1
]