data_[Mn4Al11]
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 [P-1]
_cell_length_a [5.0263]
_cell_length_b [5.0466]
_cell_length_c [8.7736]
_cell_angle_alpha [105.2986]
_cell_angle_beta [90.0829]
_cell_angle_gamma [100.4145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn4Al11]
_chemical_formula_sum '[Mn4 Al11]'
_cell_volume [210.8416]
_cell_formula_units_Z [1]
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  0.2858  0.1497  0.5986  1.0
  Mn  Mn1  2  0.3354  0.3890  0.1332  1.0
  Al  Al2  2  0.0512  0.1806  0.3249  1.0
  Al  Al3  2  0.1552  0.4689  0.8733  1.0
  Al  Al4  2  0.1991  0.7304  0.3675  1.0
  Al  Al5  2  0.4330  0.6717  0.6261  1.0
  Al  Al6  2  0.4935  0.8924  0.1252  1.0
  Al  Al7  1  0.0000  0.0000  0.0000  1.0
]