data_[Mn4Al4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5848]
_cell_length_b [2.9381]
_cell_length_c [5.6504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnAlB]
_chemical_formula_sum '[Mn4 Al4 B4]'
_cell_volume [125.8847]
_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  0.1464  0.5000  0.6462  1.0
  Al  Al1  4  0.1422  0.5000  0.1238  1.0
  B  B2  4  0.0756  0.0000  0.3928  1.0
]