# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99228303
_cell_length_b   8.76137791
_cell_length_c   49.52083610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti24 Al72'
_cell_volume   3467.61791015
_cell_formula_units_Z   24
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  Ti1  1  0.503916  0.283417  0.346037  1
  Ti  Ti2  1  0.503916  0.884088  0.310054  1
  Ti  Ti3  1  1.003916  0.582729  0.327155  1
  Ti  Ti4  1  1.003916  0.191568  0.293760  1
  Ti  Ti5  1  0.503916  0.080780  0.417394  1
  Ti  Ti6  1  0.503916  0.681623  0.381401  1
  Ti  Ti7  1  1.003916  0.382408  0.399843  1
  Ti  Ti8  1  0.003916  0.983277  0.363321  1
  Ti  Ti9  1  0.503916  0.877751  0.488897  1
  Ti  Ti10  1  0.503916  0.479619  0.453306  1
  Ti  Ti11  1  1.003916  0.178603  0.471068  1
  Ti  Ti12  1  1.003916  0.779786  0.435128  1
  Ti  Ti13  1  0.503916  0.675456  0.560834  1
  Ti  Ti14  1  0.503916  0.276639  0.524894  1
  Ti  Ti15  1  1.003916  0.975622  0.542656  1
  Ti  Ti16  1  1.003916  0.577490  0.507065  1
  Ti  Ti17  1  0.503916  0.471964  0.632642  1
  Ti  Ti18  1  0.503916  0.072833  0.596119  1
  Ti  Ti19  1  1.003916  0.773618  0.614561  1
  Ti  Ti20  1  1.003916  0.374462  0.578568  1
  Ti  Ti21  1  0.503916  0.263673  0.702203  1
  Ti  Ti22  1  0.503916  0.872513  0.668807  1
  Ti  Ti23  1  1.003916  0.571154  0.685908  1
  Ti  Ti24  1  1.003916  0.171824  0.649925  1
  Al  Al25  1  0.503916  0.582626  0.327864  1
  Al  Al26  1  0.503916  0.182796  0.294491  1
  Al  Al27  1  0.254877  0.687197  0.294771  1
  Al  Al28  1  0.253885  0.082959  0.327800  1
  Al  Al29  1  0.256838  0.385643  0.310175  1
  Al  Al30  1  0.253841  0.783648  0.346111  1
  Al  Al31  1  1.003916  0.285603  0.346597  1
  Al  Al32  1  1.003916  0.886317  0.309831  1
  Al  Al33  1  0.750993  0.385643  0.310175  1
  Al  Al34  1  0.753991  0.783648  0.346111  1
  Al  Al35  1  0.752955  0.687197  0.294771  1
  Al  Al36  1  0.753947  0.082959  0.327800  1
  Al  Al37  1  0.503916  0.381613  0.399583  1
  Al  Al38  1  0.503916  0.982621  0.363745  1
  Al  Al39  1  0.252450  0.483096  0.363621  1
  Al  Al40  1  0.252914  0.881565  0.399370  1
  Al  Al41  1  0.254283  0.182292  0.381613  1
  Al  Al42  1  0.255243  0.581088  0.417387  1
  Al  Al43  1  1.003916  0.080651  0.417261  1
  Al  Al44  1  1.003916  0.681928  0.381202  1
  Al  Al45  1  0.753549  0.182292  0.381613  1
  Al  Al46  1  0.752589  0.581088  0.417387  1
  Al  Al47  1  0.755382  0.483096  0.363621  1
  Al  Al48  1  0.754918  0.881565  0.399370  1
  Al  Al49  1  0.503916  0.178703  0.471141  1
  Al  Al50  1  0.503916  0.779980  0.435173  1
  Al  Al51  1  0.253418  0.280113  0.435376  1
  Al  Al52  1  0.252785  0.678713  0.471115  1
  Al  Al53  1  0.254529  0.979194  0.453132  1
  Al  Al54  1  0.254632  0.378048  0.489092  1
  Al  Al55  1  1.003916  0.877804  0.488927  1
  Al  Al56  1  1.003916  0.479732  0.453397  1
  Al  Al57  1  0.753303  0.979194  0.453132  1
  Al  Al58  1  0.753199  0.378048  0.489092  1
  Al  Al59  1  0.754414  0.280113  0.435376  1
  Al  Al60  1  0.755047  0.678713  0.471115  1
  Al  Al61  1  0.503916  0.975510  0.542566  1
  Al  Al62  1  0.503916  0.577438  0.507036  1
  Al  Al63  1  0.253199  0.077194  0.506870  1
  Al  Al64  1  0.253303  0.476047  0.542831  1
  Al  Al65  1  0.255047  0.776529  0.524848  1
  Al  Al66  1  0.254414  0.175129  0.560586  1
  Al  Al67  1  1.003916  0.675261  0.560789  1
  Al  Al68  1  1.003916  0.276538  0.524822  1
  Al  Al69  1  0.752785  0.776529  0.524848  1
  Al  Al70  1  0.753418  0.175129  0.560586  1
  Al  Al71  1  0.754632  0.077194  0.506870  1
  Al  Al72  1  0.754529  0.476047  0.542831  1
  Al  Al73  1  0.503916  0.773313  0.614760  1
  Al  Al74  1  0.503916  0.374591  0.578701  1
  Al  Al75  1  0.252589  0.874154  0.578576  1
  Al  Al76  1  0.253549  0.272950  0.614350  1
  Al  Al77  1  0.254918  0.573676  0.596593  1
  Al  Al78  1  0.255382  0.972146  0.632341  1
  Al  Al79  1  1.003916  0.472620  0.632217  1
  Al  Al80  1  0.003916  0.073628  0.596380  1
  Al  Al81  1  0.752914  0.573676  0.596593  1
  Al  Al82  1  0.752450  0.972146  0.632341  1
  Al  Al83  1  0.755243  0.874154  0.578576  1
  Al  Al84  1  0.754283  0.272950  0.614350  1
  Al  Al85  1  0.503916  0.568924  0.686132  1
  Al  Al86  1  0.503916  0.169639  0.649365  1
  Al  Al87  1  0.253991  0.671594  0.649851  1
  Al  Al88  1  0.250993  0.069598  0.685788  1
  Al  Al89  1  0.253947  0.372282  0.668162  1
  Al  Al90  1  0.252955  0.768045  0.701192  1
  Al  Al91  1  1.003916  0.272445  0.701472  1
  Al  Al92  1  1.003916  0.872615  0.668098  1
  Al  Al93  1  0.753885  0.372282  0.668162  1
  Al  Al94  1  0.754877  0.768045  0.701192  1
  Al  Al95  1  0.753841  0.671594  0.649851  1
  Al  Al96  1  0.756838  0.069598  0.685788  1
