data_[Mn4Nb4B16]
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 [Pbam]
_cell_length_a [5.7194]
_cell_length_b [11.1072]
_cell_length_c [3.2053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MnNbB4]
_chemical_formula_sum '[Mn4 Nb4 B16]'
_cell_volume [203.6245]
_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  0.1330  0.4106  0.0000  1
  Nb  Nb1  4  0.1304  0.1516  0.0000  1
  B  B2  4  0.0217  0.6946  0.5000  1
  B  B3  4  0.1163  0.5481  0.5000  1
  B  B4  4  0.1313  0.9671  0.5000  1
  B  B5  4  0.2086  0.8126  0.5000  1
]