data_[Li8Fe8Mo12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.7351]
_cell_length_b [5.2325]
_cell_length_c [20.9737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Fe2(MoO4)3]
_chemical_formula_sum '[Li8 Fe8 Mo12 O48]'
_cell_volume [1012.4402]
_cell_formula_units_Z [4]
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  2  0.0476  0.4974  0.4713  1
  Li  Li1  2  0.0480  0.4969  0.8008  1
  Li  Li2  2  0.5000  0.1443  0.2492  1
  Li  Li3  2  0.9507  0.0051  0.2006  1
  Fe  Fe4  2  0.3947  0.4988  0.9724  1
  Fe  Fe5  2  0.5015  0.3522  0.7504  1
  Fe  Fe6  2  0.6025  0.0015  0.0279  1
  Fe  Fe7  2  0.9560  0.0014  0.5265  1
  Mo  Mo8  2  0.1283  0.4722  0.1561  1
  Mo  Mo9  2  0.3073  0.0311  0.5583  1
  Mo  Mo10  2  0.3159  0.0303  0.8432  1
  Mo  Mo11  2  0.6850  0.4688  0.1568  1
  Mo  Mo12  2  0.6933  0.4687  0.4419  1
  Mo  Mo13  2  0.8709  0.0274  0.8436  1
  O  O14  2  0.0123  0.1887  0.1255  1
  O  O15  2  0.0842  0.3319  0.5765  1
  O  O16  2  0.0892  0.3345  0.7133  1
  O  O17  2  0.1538  0.1620  0.0386  1
  O  O18  2  0.1642  0.1656  0.2871  1
  O  O19  2  0.2497  0.3075  0.4978  1
  O  O20  2  0.2615  0.3113  0.8742  1
  O  O21  2  0.3207  0.4017  0.2051  1
  O  O22  2  0.4048  0.1121  0.6547  1
  O  O23  2  0.4095  0.1068  0.7953  1
  O  O24  2  0.4236  0.1664  0.0381  1
  O  O25  2  0.4355  0.1639  0.4255  1
  O  O26  2  0.5660  0.3370  0.5745  1
  O  O27  2  0.5775  0.3349  0.9621  1
  O  O28  2  0.5901  0.3982  0.2046  1
  O  O29  2  0.5950  0.3951  0.3453  1
  O  O30  2  0.6792  0.1096  0.7949  1
  O  O31  2  0.7392  0.1872  0.1257  1
  O  O32  2  0.7528  0.1870  0.5032  1
  O  O33  2  0.8361  0.3341  0.7121  1
  O  O34  2  0.8442  0.3329  0.9624  1
  O  O35  2  0.9103  0.1674  0.2861  1
  O  O36  2  0.9132  0.1617  0.4255  1
  O  O37  2  0.9855  0.3022  0.8728  1
]