data_[Mn4Nb4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4028]
_cell_length_b [3.3690]
_cell_length_c [8.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnNbB2]
_chemical_formula_sum '[Mn4 Nb4 B8]'
_cell_volume [159.6217]
_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
[
  Mn  Mn0  4  0.1339  0.2500  0.4383  1
  Nb  Nb1  4  0.1196  0.2500  0.1404  1
  B  B2  4  0.0245  0.2500  0.6686  1
  B  B3  4  0.1982  0.2500  0.8456  1
]