data_[Ti6Mn4Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1279]
_cell_length_b [4.1623]
_cell_length_c [13.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti3Mn2Al3]
_chemical_formula_sum '[Ti6 Mn4 Al6]'
_cell_volume [233.2209]
_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
[
  Ti  Ti0  4  0.0000  0.0000  0.3562  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.5000  0.2443  1.0
  Al  Al3  4  0.0000  0.0000  0.1435  1.0
  Al  Al4  2  0.0000  0.5000  0.5000  1.0
]