data_[Li2Mg2Al6Se12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5235]
_cell_length_b [9.0970]
_cell_length_c [12.4608]
_cell_angle_alpha [84.9018]
_cell_angle_beta [89.9082]
_cell_angle_gamma [89.7257]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMgAl3(SeO4)6]
_chemical_formula_sum '[Li2 Mg2 Al6 Se12 O48]'
_cell_volume [962.3440]
_cell_formula_units_Z [2]
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
[
  Li  Li0  1  0.3316  0.7277  0.9074  1
  Li  Li1  1  0.7713  0.5967  0.0308  1
  Mg  Mg2  1  0.4972  0.7896  0.1458  1
  Mg  Mg3  1  0.9981  0.7076  0.8468  1
  Al  Al4  1  0.0020  0.7128  0.3611  1
  Al  Al5  1  0.0025  0.2971  0.1524  1
  Al  Al6  1  0.4986  0.1943  0.3509  1
  Al  Al7  1  0.4990  0.2177  0.8546  1
  Al  Al8  1  0.5016  0.7997  0.6459  1
  Al  Al9  1  0.9977  0.2882  0.6410  1
  Se  Se10  1  0.1327  0.6401  0.1114  1
  Se  Se11  1  0.1442  0.3565  0.3950  1
  Se  Se12  1  0.2222  0.0110  0.7458  1
  Se  Se13  1  0.2924  0.5024  0.7477  1
  Se  Se14  1  0.3519  0.8571  0.3974  1
  Se  Se15  1  0.3575  0.1531  0.1052  1
  Se  Se16  1  0.6402  0.8630  0.8851  1
  Se  Se17  1  0.6496  0.1354  0.6061  1
  Se  Se18  1  0.7145  0.4905  0.2515  1
  Se  Se19  1  0.7906  0.9992  0.2517  1
  Se  Se20  1  0.8553  0.3513  0.8955  1
  Se  Se21  1  0.8559  0.6388  0.6040  1
  O  O22  1  0.0187  0.2916  0.3073  1
  O  O23  1  0.0662  0.0882  0.6849  1
  O  O24  1  0.0907  0.7246  0.2208  1
  O  O25  1  0.1116  0.2606  0.5124  1
  O  O26  1  0.1161  0.5359  0.4064  1
  O  O27  1  0.1492  0.4569  0.1376  1
  O  O28  1  0.1693  0.8084  0.4321  1
  O  O29  1  0.1694  0.8740  0.8366  1
  O  O30  1  0.1708  0.1676  0.1440  1
  O  O31  1  0.1849  0.3947  0.6771  1
  O  O32  1  0.1962  0.5707  0.8501  1
  O  O33  1  0.3063  0.6971  0.0640  1
  O  O34  1  0.3084  0.1376  0.8142  1
  O  O35  1  0.3326  0.3389  0.3607  1
  O  O36  1  0.3374  0.9489  0.6504  1
  O  O37  1  0.3465  0.0417  0.3685  1
  O  O38  1  0.3552  0.6387  0.6600  1
  O  O39  1  0.3812  0.9761  0.0940  1
  O  O40  1  0.3909  0.2533  0.9888  1
  O  O41  1  0.4169  0.7687  0.2972  1
  O  O42  1  0.4471  0.4157  0.8060  1
  O  O43  1  0.4771  0.8095  0.4975  1
  O  O44  1  0.4803  0.2161  0.1964  1
  O  O45  1  0.5096  0.7891  0.8014  1
  O  O46  1  0.5265  0.1904  0.5060  1
  O  O47  1  0.5752  0.5741  0.1770  1
  O  O48  1  0.5819  0.0304  0.9079  1
  O  O49  1  0.5914  0.2160  0.7138  1
  O  O50  1  0.6110  0.7516  0.9971  1
  O  O51  1  0.6513  0.3546  0.3385  1
  O  O52  1  0.6565  0.9514  0.6330  1
  O  O53  1  0.6667  0.0557  0.3453  1
  O  O54  1  0.6700  0.6578  0.6438  1
  O  O55  1  0.6757  0.2906  0.9261  1
  O  O56  1  0.7053  0.8893  0.1718  1
  O  O57  1  0.8145  0.6053  0.3211  1
  O  O58  1  0.8233  0.8635  0.8451  1
  O  O59  1  0.8317  0.1859  0.5748  1
  O  O60  1  0.8324  0.4354  0.1508  1
  O  O61  1  0.8373  0.5354  0.8817  1
  O  O62  1  0.8581  0.1407  0.1706  1
  O  O63  1  0.8790  0.4580  0.5925  1
  O  O64  1  0.8804  0.7338  0.4849  1
  O  O65  1  0.9240  0.2807  0.7867  1
  O  O66  1  0.9370  0.9134  0.3198  1
  O  O67  1  0.9785  0.2978  0.9955  1
  O  O68  1  0.9864  0.6991  0.6870  1
  O  O69  1  0.9961  0.6893  0.0191  1
]