data_[Ti2Mn4Al6]
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 [P-3m1]
_cell_length_a [5.5086]
_cell_length_b [5.5086]
_cell_length_c [6.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiMn2Al3]
_chemical_formula_sum '[Ti2 Mn4 Al6]'
_cell_volume [171.0996]
_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  2  0.3333  0.6667  0.3241  1
  Mn  Mn1  3  0.0000  0.5000  0.0000  1
  Mn  Mn2  1  0.0000  0.0000  0.0000  1
  Al  Al3  6  0.1677  0.8323  0.6865  1
]