# generated using pymatgen
data_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14170214
_cell_length_b   13.63158869
_cell_length_c   47.99986833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al
_chemical_formula_sum   'Mg63 Al21'
_cell_volume   3916.8511931
_cell_formula_units_Z   21
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
  Mg  Mg1  1  0.062276  0.787832  0.290605  1
  Mg  Mg2  1  0.200451  0.064700  0.308833  1
  Mg  Mg3  1  0.365289  0.394566  0.331328  1
  Mg  Mg4  1  0.362665  0.895139  0.335865  1
  Mg  Mg5  1  0.046624  0.258423  0.290336  1
  Mg  Mg6  1  0.207042  0.582722  0.310077  1
  Mg  Mg7  1  0.868865  0.895110  0.335865  1
  Mg  Mg8  1  0.547637  0.258269  0.290338  1
  Mg  Mg9  1  0.712194  0.582540  0.310087  1
  Mg  Mg10  1  0.521811  0.707316  0.354392  1
  Mg  Mg11  1  0.680797  0.025582  0.375293  1
  Mg  Mg12  1  0.836956  0.337819  0.393753  1
  Mg  Mg13  1  0.836707  0.839061  0.395718  1
  Mg  Mg14  1  0.517157  0.205347  0.352336  1
  Mg  Mg15  1  0.680057  0.523730  0.373251  1
  Mg  Mg16  1  0.338303  0.839045  0.395717  1
  Mg  Mg17  1  0.024256  0.205291  0.352325  1
  Mg  Mg18  1  0.179759  0.523725  0.373248  1
  Mg  Mg19  1  0.994929  0.653974  0.415590  1
  Mg  Mg20  1  0.153537  0.971204  0.436986  1
  Mg  Mg21  1  0.311360  0.286868  0.457551  1
  Mg  Mg22  1  0.310437  0.785407  0.457782  1
  Mg  Mg23  1  0.996290  0.156856  0.415867  1
  Mg  Mg24  1  0.152203  0.469369  0.436049  1
  Mg  Mg25  1  0.810836  0.785408  0.457782  1
  Mg  Mg26  1  0.496516  0.156851  0.415869  1
  Mg  Mg27  1  0.653087  0.469348  0.436049  1
  Mg  Mg28  1  0.468175  0.600456  0.478314  1
  Mg  Mg29  1  0.626541  0.917275  0.499410  1
  Mg  Mg30  1  0.784906  0.234093  0.520505  1
  Mg  Mg31  1  0.783735  0.731789  0.520241  1
  Mg  Mg32  1  0.469346  0.102760  0.478579  1
  Mg  Mg33  1  0.626541  0.417275  0.499410  1
  Mg  Mg34  1  0.283850  0.731790  0.520242  1
  Mg  Mg35  1  0.969231  0.102759  0.478577  1
  Mg  Mg36  1  0.126541  0.417275  0.499410  1
  Mg  Mg37  1  0.941721  0.547681  0.541268  1
  Mg  Mg38  1  0.099544  0.863346  0.561833  1
  Mg  Mg39  1  0.258152  0.180576  0.583229  1
  Mg  Mg40  1  0.256791  0.677693  0.582952  1
  Mg  Mg41  1  0.942645  0.049142  0.541037  1
  Mg  Mg42  1  0.100878  0.365181  0.562770  1
  Mg  Mg43  1  0.756565  0.677698  0.582950  1
  Mg  Mg44  1  0.442245  0.049141  0.541037  1
  Mg  Mg45  1  0.599994  0.365201  0.562771  1
  Mg  Mg46  1  0.416125  0.496731  0.605066  1
  Mg  Mg47  1  0.572284  0.808968  0.623527  1
  Mg  Mg48  1  0.731270  0.127233  0.644428  1
  Mg  Mg49  1  0.735924  0.629202  0.646483  1
  Mg  Mg50  1  0.416374  0.995488  0.603102  1
  Mg  Mg51  1  0.573024  0.310819  0.625568  1
  Mg  Mg52  1  0.228825  0.629259  0.646495  1
  Mg  Mg53  1  0.914778  0.995505  0.603103  1
  Mg  Mg54  1  0.073323  0.310824  0.625572  1
  Mg  Mg55  1  0.887792  0.439983  0.667491  1
  Mg  Mg56  1  0.052630  0.769849  0.689986  1
  Mg  Mg57  1  0.190806  0.046717  0.708214  1
  Mg  Mg58  1  0.206457  0.576126  0.708483  1
  Mg  Mg59  1  0.890416  0.939411  0.662955  1
  Mg  Mg60  1  0.046039  0.251827  0.688743  1
  Mg  Mg61  1  0.705445  0.576281  0.708481  1
  Mg  Mg62  1  0.384216  0.939439  0.662954  1
  Mg  Mg63  1  0.540887  0.252009  0.688732  1
  Al  Al64  1  0.556815  0.776716  0.296734  1
  Al  Al65  1  0.703593  0.070931  0.313707  1
  Al  Al66  1  0.863812  0.391589  0.332420  1
  Al  Al67  1  0.022239  0.708214  0.353775  1
  Al  Al68  1  0.180960  0.025885  0.375349  1
  Al  Al69  1  0.337678  0.339336  0.394035  1
  Al  Al70  1  0.494836  0.653715  0.415932  1
  Al  Al71  1  0.653458  0.971042  0.437116  1
  Al  Al72  1  0.811313  0.286754  0.457464  1
  Al  Al73  1  0.968280  0.600681  0.478323  1
  Al  Al74  1  0.126541  0.917275  0.499410  1
  Al  Al75  1  0.284801  0.233868  0.520497  1
  Al  Al76  1  0.441768  0.547795  0.541355  1
  Al  Al77  1  0.599623  0.863507  0.561704  1
  Al  Al78  1  0.758245  0.180834  0.582888  1
  Al  Al79  1  0.915403  0.495214  0.604784  1
  Al  Al80  1  0.072121  0.808664  0.623470  1
  Al  Al81  1  0.230842  0.126335  0.645044  1
  Al  Al82  1  0.389269  0.442960  0.666400  1
  Al  Al83  1  0.549488  0.763618  0.685113  1
  Al  Al84  1  0.696266  0.057833  0.702086  1
