# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88762917
_cell_length_b   7.36588010
_cell_length_c   46.97890645
_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   'Ti72 Al24'
_cell_volume   3421.52500825
_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  0.420750  0.141324  0.272725  1
  Ti  Ti2  1  0.918783  0.846006  0.307575  1
  Ti  Ti3  1  0.082945  0.641324  0.272725  1
  Ti  Ti4  1  0.584912  0.346006  0.307575  1
  Ti  Ti5  1  0.337973  0.194650  0.327184  1
  Ti  Ti6  1  0.840131  0.501126  0.289195  1
  Ti  Ti7  1  0.165723  0.694650  0.327184  1
  Ti  Ti8  1  0.663565  1.001126  0.289195  1
  Ti  Ti9  1  0.416154  0.844630  0.307416  1
  Ti  Ti10  1  0.919548  0.547749  0.345367  1
  Ti  Ti11  1  0.087541  0.344630  0.307416  1
  Ti  Ti12  1  0.584148  0.047749  0.345367  1
  Ti  Ti13  1  0.417737  0.541638  0.346452  1
  Ti  Ti14  1  0.919172  0.241933  0.384611  1
  Ti  Ti15  1  0.085958  0.041638  0.346452  1
  Ti  Ti16  1  0.584524  0.741933  0.384611  1
  Ti  Ti17  1  0.337111  0.593023  0.404012  1
  Ti  Ti18  1  0.837175  0.894431  0.364869  1
  Ti  Ti19  1  0.166585  0.093023  0.404012  1
  Ti  Ti20  1  0.666520  0.394431  0.364869  1
  Ti  Ti21  1  0.419336  0.245490  0.384567  1
  Ti  Ti22  1  0.919085  0.944673  0.422853  1
  Ti  Ti23  1  0.084359  0.745490  0.384567  1
  Ti  Ti24  1  0.584611  0.444673  0.422853  1
  Ti  Ti25  1  0.419523  0.940600  0.423461  1
  Ti  Ti26  1  0.919085  0.639827  0.461832  1
  Ti  Ti27  1  0.084173  0.440600  0.423461  1
  Ti  Ti28  1  0.584611  0.139827  0.461832  1
  Ti  Ti29  1  0.337283  0.991101  0.481119  1
  Ti  Ti30  1  0.837109  0.292172  0.442343  1
  Ti  Ti31  1  0.166413  0.491101  0.481119  1
  Ti  Ti32  1  0.666587  0.792172  0.442343  1
  Ti  Ti33  1  0.419340  0.643384  0.461612  1
  Ti  Ti34  1  0.919316  0.342610  0.500086  1
  Ti  Ti35  1  0.084355  0.143384  0.461612  1
  Ti  Ti36  1  0.584379  0.842610  0.500086  1
  Ti  Ti37  1  0.419316  0.338545  0.500598  1
  Ti  Ti38  1  0.919340  0.037772  0.539071  1
  Ti  Ti39  1  0.084379  0.838545  0.500598  1
  Ti  Ti40  1  0.584355  0.537772  0.539071  1
  Ti  Ti41  1  0.337109  0.388984  0.558341  1
  Ti  Ti42  1  0.837283  0.690054  0.519565  1
  Ti  Ti43  1  0.166587  0.888984  0.558341  1
  Ti  Ti44  1  0.666413  0.190054  0.519565  1
  Ti  Ti45  1  0.419085  0.041329  0.538852  1
  Ti  Ti46  1  0.919523  0.740555  0.577223  1
  Ti  Ti47  1  0.084611  0.541329  0.538852  1
  Ti  Ti48  1  0.584173  0.240555  0.577223  1
  Ti  Ti49  1  0.419085  0.736482  0.577831  1
  Ti  Ti50  1  0.919336  0.435666  0.616116  1
  Ti  Ti51  1  0.084611  0.236482  0.577831  1
  Ti  Ti52  1  0.584359  0.935666  0.616116  1
  Ti  Ti53  1  0.337175  0.786725  0.635814  1
  Ti  Ti54  1  0.837111  0.088132  0.596671  1
  Ti  Ti55  1  0.166520  0.286725  0.635814  1
  Ti  Ti56  1  0.666585  0.588132  0.596671  1
  Ti  Ti57  1  0.419172  0.439223  0.616072  1
  Ti  Ti58  1  0.917737  0.139518  0.654231  1
  Ti  Ti59  1  0.084524  0.939223  0.616072  1
  Ti  Ti60  1  0.585958  0.639518  0.654231  1
  Ti  Ti61  1  0.419548  0.133407  0.655317  1
  Ti  Ti62  1  0.916154  0.836525  0.693267  1
  Ti  Ti63  1  0.084148  0.633407  0.655317  1
  Ti  Ti64  1  0.587541  0.336525  0.693267  1
  Ti  Ti65  1  0.340131  0.180030  0.711488  1
  Ti  Ti66  1  0.837973  0.486505  0.673500  1
  Ti  Ti67  1  0.163565  0.680030  0.711488  1
  Ti  Ti68  1  0.665723  0.986505  0.673500  1
  Ti  Ti69  1  0.418783  0.835149  0.693109  1
  Ti  Ti70  1  0.920750  0.539831  0.727958  1
  Ti  Ti71  1  0.084912  0.335149  0.693109  1
  Ti  Ti72  1  0.582945  0.039831  0.727958  1
  Al  Al73  1  0.167865  0.994789  0.289328  1
  Al  Al74  1  0.666878  0.696247  0.326788  1
  Al  Al75  1  0.335830  0.494789  0.289328  1
  Al  Al76  1  0.836818  0.196247  0.326788  1
  Al  Al77  1  0.167754  0.393779  0.365491  1
  Al  Al78  1  0.668378  0.093199  0.403630  1
  Al  Al79  1  0.335942  0.893779  0.365491  1
  Al  Al80  1  0.835318  0.593199  0.403630  1
  Al  Al81  1  0.168302  0.792143  0.442556  1
  Al  Al82  1  0.668321  0.491115  0.480981  1
  Al  Al83  1  0.335394  0.292143  0.442556  1
  Al  Al84  1  0.835375  0.991115  0.480981  1
  Al  Al85  1  0.168321  0.190041  0.519703  1
  Al  Al86  1  0.668302  0.889012  0.558127  1
  Al  Al87  1  0.335375  0.690041  0.519703  1
  Al  Al88  1  0.835394  0.389012  0.558127  1
  Al  Al89  1  0.168378  0.587956  0.597054  1
  Al  Al90  1  0.667754  0.287376  0.635192  1
  Al  Al91  1  0.335318  0.087956  0.597054  1
  Al  Al92  1  0.835942  0.787376  0.635192  1
  Al  Al93  1  0.166878  0.984908  0.673896  1
  Al  Al94  1  0.667865  0.686367  0.711356  1
  Al  Al95  1  0.336818  0.484908  0.673896  1
  Al  Al96  1  0.835830  0.186367  0.711356  1
