data_[Nd2Mn2Al22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2187]
_cell_length_b [12.6205]
_cell_length_c [7.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdMnAl11]
_chemical_formula_sum '[Nd2 Mn2 Al22]'
_cell_volume [442.1722]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Mn  Mn1  2  0.0000  0.5000  0.5000  1
  Al  Al2  8  0.1079  0.3920  0.2307  1
  Al  Al3  8  0.1986  0.8285  0.3635  1
  Al  Al4  4  0.2500  0.2500  0.0000  1
  Al  Al5  2  0.0000  0.0000  0.5000  1
]