data_[Mg4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9085]
_cell_length_b [7.8037]
_cell_length_c [4.9179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgB]
_chemical_formula_sum '[Mg4 B4]'
_cell_volume [111.6232]
_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  2  0.0000  0.1762  0.5533  1
  Mg  Mg1  1  0.0000  0.5000  0.8923  1
  Mg  Mg2  1  0.5000  0.5000  0.3779  1
  B  B3  2  0.5000  0.1339  0.1561  1
  B  B4  1  0.0000  0.0000  0.1028  1
  B  B5  1  0.5000  0.0000  0.8748  1
]