data_[Mn4Al8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7631]
_cell_length_b [2.7678]
_cell_length_c [6.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnAl2]
_chemical_formula_sum '[Mn4 Al8]'
_cell_volume [168.6703]
_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  2  0.0452  0.0000  0.5947  1
  Mn  Mn1  2  0.2340  0.5000  0.9661  1
  Al  Al2  2  0.0161  0.0000  0.9798  1
  Al  Al3  2  0.1615  0.5000  0.3412  1
  Al  Al4  2  0.3239  0.0000  0.6816  1
  Al  Al5  2  0.3861  0.0000  0.2700  1
]