data_[Mn33Al12V3]
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
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0549]
_cell_length_b [4.0549]
_cell_length_c [39.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn11Al4V]
_chemical_formula_sum '[Mn33 Al12 V3]'
_cell_volume [565.1637]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.0628  1.0
  Mn  Mn1  6  0.0000  0.0000  0.1871  1.0
  Mn  Mn2  6  0.0000  0.0000  0.2488  1.0
  Mn  Mn3  6  0.0000  0.0000  0.3119  1.0
  Mn  Mn4  6  0.0000  0.0000  0.4378  1.0
  Mn  Mn5  3  -0.0000  -0.0000  0.5000  1.0
  Al  Al6  6  0.0000  0.0000  0.1250  1.0
  Al  Al7  6  0.0000  0.0000  0.3756  1.0
  V  V8  3  0.0000  0.0000  0.0000  1.0
]