# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64884283
_cell_length_b   15.09519146
_cell_length_c   50.65360678
_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   3554.62559981
_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  0.751422  0.181318  0.327070  1
  Ti  Ti2  1  0.751422  0.822921  0.363898  1
  Ti  Ti3  1  0.751422  0.535440  0.290867  1
  Ti  Ti4  1  0.251422  0.434162  0.285604  1
  Ti  Ti5  1  0.251422  0.073305  0.320808  1
  Ti  Ti6  1  0.251422  0.716685  0.357575  1
  Ti  Ti7  1  0.251422  0.215006  0.357067  1
  Ti  Ti8  1  0.251422  0.933067  0.285772  1
  Ti  Ti9  1  0.251422  0.572476  0.320365  1
  Ti  Ti10  1  0.751422  0.360414  0.308078  1
  Ti  Ti11  1  0.751422  0.004643  0.344942  1
  Ti  Ti12  1  0.751422  0.646621  0.382236  1
  Ti  Ti13  1  0.751422  0.145253  0.381821  1
  Ti  Ti14  1  0.751422  0.862141  0.308165  1
  Ti  Ti15  1  0.751422  0.501973  0.344807  1
  Ti  Ti16  1  0.251422  0.394726  0.338678  1
  Ti  Ti17  1  0.251422  0.039307  0.375731  1
  Ti  Ti18  1  0.251422  0.753905  0.302199  1
  Ti  Ti19  1  0.751422  0.108777  0.438210  1
  Ti  Ti20  1  0.751422  0.751504  0.475439  1
  Ti  Ti21  1  0.751422  0.466070  0.401217  1
  Ti  Ti22  1  0.251422  0.359495  0.395003  1
  Ti  Ti23  1  0.251422  0.002441  0.432056  1
  Ti  Ti24  1  0.251422  0.645123  0.469209  1
  Ti  Ti25  1  0.251422  0.143614  0.468737  1
  Ti  Ti26  1  0.251422  0.857558  0.394877  1
  Ti  Ti27  1  0.251422  0.500705  0.431678  1
  Ti  Ti28  1  0.751422  0.289443  0.419569  1
  Ti  Ti29  1  0.751422  0.932216  0.456546  1
  Ti  Ti30  1  0.751422  0.575063  0.493731  1
  Ti  Ti31  1  0.751422  0.073379  0.493279  1
  Ti  Ti32  1  0.751422  0.787694  0.419059  1
  Ti  Ti33  1  0.751422  0.430603  0.456235  1
  Ti  Ti34  1  0.251422  0.324219  0.450046  1
  Ti  Ti35  1  0.251422  0.967069  0.487100  1
  Ti  Ti36  1  0.251422  0.681243  0.412790  1
  Ti  Ti37  1  0.751422  0.037179  0.549651  1
  Ti  Ti38  1  0.751422  0.680155  0.586907  1
  Ti  Ti39  1  0.751422  0.394328  0.512598  1
  Ti  Ti40  1  0.251422  0.288019  0.506418  1
  Ti  Ti41  1  0.251422  0.930795  0.543463  1
  Ti  Ti42  1  0.251422  0.573703  0.580638  1
  Ti  Ti43  1  0.251422  0.071954  0.580129  1
  Ti  Ti44  1  0.251422  0.786335  0.505967  1
  Ti  Ti45  1  0.251422  0.429182  0.543152  1
  Ti  Ti46  1  0.751422  0.217784  0.530961  1
  Ti  Ti47  1  0.751422  0.860693  0.568019  1
  Ti  Ti48  1  0.751422  0.503840  0.604821  1
  Ti  Ti49  1  0.751422  1.001903  0.604695  1
  Ti  Ti50  1  0.751422  0.716275  0.530489  1
  Ti  Ti51  1  0.751422  0.358957  0.567641  1
  Ti  Ti52  1  0.251422  0.252620  0.561488  1
  Ti  Ti53  1  0.251422  0.895327  0.598481  1
  Ti  Ti54  1  0.251422  0.609893  0.524258  1
  Ti  Ti55  1  0.751422  0.966671  0.661019  1
  Ti  Ti56  1  0.751422  0.607493  0.697498  1
  Ti  Ti57  1  0.751422  0.322091  0.623967  1
  Ti  Ti58  1  0.251422  0.216145  0.617877  1
  Ti  Ti59  1  0.251422  0.859425  0.654890  1
  Ti  Ti60  1  0.251422  0.499257  0.691533  1
  Ti  Ti61  1  0.251422  1.000983  0.691619  1
  Ti  Ti62  1  0.251422  0.714777  0.617462  1
  Ti  Ti63  1  0.251422  0.356755  0.654756  1
  Ti  Ti64  1  0.751422  0.146392  0.642631  1
  Ti  Ti65  1  0.751422  0.788921  0.679332  1
  Ti  Ti66  1  0.751422  0.428331  0.713925  1
  Ti  Ti67  1  0.751422  0.927236  0.714093  1
  Ti  Ti68  1  0.751422  0.644713  0.642123  1
  Ti  Ti69  1  0.751422  0.288093  0.678890  1
  Ti  Ti70  1  0.251422  0.180079  0.672627  1
  Ti  Ti71  1  0.251422  0.825957  0.708830  1
  Ti  Ti72  1  0.251422  0.538476  0.635799  1
  Al  Al73  1  0.751422  0.324182  0.363867  1
  Al  Al74  1  0.751422  0.039540  0.290888  1
  Al  Al75  1  0.751422  0.681591  0.326650  1
  Al  Al76  1  0.251422  0.252426  0.302582  1
  Al  Al77  1  0.251422  0.895250  0.340007  1
  Al  Al78  1  0.251422  0.537598  0.375999  1
  Al  Al79  1  0.751422  0.252348  0.475164  1
  Al  Al80  1  0.751422  0.966818  0.400695  1
  Al  Al81  1  0.751422  0.609621  0.437957  1
  Al  Al82  1  0.251422  0.180779  0.413089  1
  Al  Al83  1  0.251422  0.823264  0.450388  1
  Al  Al84  1  0.251422  0.466181  0.487480  1
  Al  Al85  1  0.751422  0.180619  0.586608  1
  Al  Al86  1  0.751422  0.895217  0.512218  1
  Al  Al87  1  0.751422  0.538133  0.549310  1
  Al  Al88  1  0.251422  0.109050  0.524534  1
  Al  Al89  1  0.251422  0.751776  0.561740  1
  Al  Al90  1  0.251422  0.394579  0.599002  1
  Al  Al91  1  0.751422  0.108972  0.697116  1
  Al  Al92  1  0.751422  0.823800  0.623698  1
  Al  Al93  1  0.751422  0.466148  0.659690  1
  Al  Al94  1  0.251422  0.037215  0.635830  1
  Al  Al95  1  0.251422  0.679807  0.673047  1
  Al  Al96  1  0.251422  0.321857  0.708809  1
