data_[Mg8Nb4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7116]
_cell_length_b [3.0862]
_cell_length_c [8.2387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2NbB]
_chemical_formula_sum '[Mg8 Nb4 B4]'
_cell_volume [263.8895]
_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  0.0476  0.5000  0.7679  1
  Mg  Mg1  4  0.1628  0.0000  0.5528  1
  Nb  Nb2  4  0.1342  0.0000  0.1248  1
  B  B3  4  0.2491  0.0000  0.9557  1
]