# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67331142
_cell_length_b   9.30354011
_cell_length_c   55.65062948
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti60 Al20'
_cell_volume   2937.34486932
_cell_formula_units_Z   20
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  0.323536  0.368734  0.286603  1
  Ti  Ti2  1  0.821500  0.368734  0.286603  1
  Ti  Ti3  1  0.572518  0.368734  0.241678  1
  Ti  Ti4  1  0.820309  0.118734  0.258047  1
  Ti  Ti5  1  0.324728  0.118734  0.258047  1
  Ti  Ti6  1  1.072518  0.618734  0.303112  1
  Ti  Ti7  1  0.820309  0.618734  0.258047  1
  Ti  Ti8  1  0.324728  0.618734  0.258047  1
  Ti  Ti9  1  1.072518  0.118734  0.303112  1
  Ti  Ti10  1  0.323536  0.868734  0.286603  1
  Ti  Ti11  1  0.821500  0.868734  0.286603  1
  Ti  Ti12  1  0.572518  0.868734  0.241678  1
  Ti  Ti13  1  0.321919  0.868734  0.377394  1
  Ti  Ti14  1  0.823117  0.868734  0.377394  1
  Ti  Ti15  1  0.572518  0.868734  0.331868  1
  Ti  Ti16  1  0.822816  0.618734  0.348680  1
  Ti  Ti17  1  0.322220  0.618734  0.348680  1
  Ti  Ti18  1  1.072518  0.118734  0.394397  1
  Ti  Ti19  1  0.822816  0.118734  0.348680  1
  Ti  Ti20  1  0.322220  0.118734  0.348680  1
  Ti  Ti21  1  1.072518  0.618734  0.394397  1
  Ti  Ti22  1  0.321919  0.368734  0.377394  1
  Ti  Ti23  1  0.823117  0.368734  0.377394  1
  Ti  Ti24  1  0.572518  0.368734  0.331868  1
  Ti  Ti25  1  0.322161  0.368734  0.468324  1
  Ti  Ti26  1  0.822875  0.368734  0.468324  1
  Ti  Ti27  1  0.572518  0.368734  0.422628  1
  Ti  Ti28  1  0.822161  0.118734  0.439630  1
  Ti  Ti29  1  0.322875  0.118734  0.439630  1
  Ti  Ti30  1  1.072518  0.618734  0.485325  1
  Ti  Ti31  1  0.822161  0.618734  0.439630  1
  Ti  Ti32  1  0.322875  0.618734  0.439630  1
  Ti  Ti33  1  1.072518  0.118734  0.485325  1
  Ti  Ti34  1  0.322161  0.868734  0.468324  1
  Ti  Ti35  1  0.822875  0.868734  0.468324  1
  Ti  Ti36  1  0.572518  0.868734  0.422628  1
  Ti  Ti37  1  0.322816  0.868734  0.559273  1
  Ti  Ti38  1  0.822220  0.868734  0.559273  1
  Ti  Ti39  1  0.572518  0.868734  0.513557  1
  Ti  Ti40  1  0.821919  0.618734  0.530559  1
  Ti  Ti41  1  0.323117  0.618734  0.530559  1
  Ti  Ti42  1  1.072518  0.118734  0.576085  1
  Ti  Ti43  1  0.821919  0.118734  0.530559  1
  Ti  Ti44  1  0.323117  0.118734  0.530559  1
  Ti  Ti45  1  1.072518  0.618734  0.576085  1
  Ti  Ti46  1  0.322816  0.368734  0.559273  1
  Ti  Ti47  1  0.822220  0.368734  0.559273  1
  Ti  Ti48  1  0.572518  0.368734  0.513557  1
  Ti  Ti49  1  0.320309  0.368734  0.649906  1
  Ti  Ti50  1  0.824728  0.368734  0.649906  1
  Ti  Ti51  1  0.572518  0.368734  0.604842  1
  Ti  Ti52  1  0.823536  0.118734  0.621351  1
  Ti  Ti53  1  0.321500  0.118734  0.621351  1
  Ti  Ti54  1  1.072518  0.618734  0.666276  1
  Ti  Ti55  1  0.823536  0.618734  0.621351  1
  Ti  Ti56  1  0.321500  0.618734  0.621351  1
  Ti  Ti57  1  1.072518  0.118734  0.666276  1
  Ti  Ti58  1  0.320309  0.868734  0.649906  1
  Ti  Ti59  1  0.824728  0.868734  0.649906  1
  Ti  Ti60  1  0.572518  0.868734  0.604842  1
  Al  Al61  1  0.572518  0.118734  0.303011  1
  Al  Al62  1  1.072518  0.868734  0.243289  1
  Al  Al63  1  1.072518  0.368734  0.243289  1
  Al  Al64  1  0.572518  0.618734  0.303011  1
  Al  Al65  1  0.572518  0.618734  0.393620  1
  Al  Al66  1  1.072518  0.368734  0.332328  1
  Al  Al67  1  1.072518  0.868734  0.332328  1
  Al  Al68  1  0.572518  0.118734  0.393620  1
  Al  Al69  1  0.572518  0.118734  0.484586  1
  Al  Al70  1  1.072518  0.868734  0.423367  1
  Al  Al71  1  1.072518  0.368734  0.423367  1
  Al  Al72  1  0.572518  0.618734  0.484586  1
  Al  Al73  1  0.572518  0.618734  0.575625  1
  Al  Al74  1  1.072518  0.368734  0.514333  1
  Al  Al75  1  1.072518  0.868734  0.514333  1
  Al  Al76  1  0.572518  0.118734  0.575625  1
  Al  Al77  1  0.572518  0.118734  0.664665  1
  Al  Al78  1  1.072518  0.868734  0.604943  1
  Al  Al79  1  1.072518  0.368734  0.604943  1
  Al  Al80  1  0.572518  0.618734  0.664665  1
