data_[Mn8Al2B6]
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 [P6_3/mmc]
_cell_length_a [2.9438]
_cell_length_b [2.9438]
_cell_length_c [21.8677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mn4AlB3]
_chemical_formula_sum '[Mn8 Al2 B6]'
_cell_volume [164.1120]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.1589  1
  Mn  Mn1  4  0.3333  0.6667  0.0533  1
  Al  Al2  2  0.3333  0.6667  0.2500  1
  B  B3  4  0.3333  0.6667  0.6101  1
  B  B4  2  0.0000  0.0000  0.0000  1
]