data_[Mg1Fe6Sb10I6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1496]
_cell_length_b [9.5037]
_cell_length_c [12.6721]
_cell_angle_alpha [85.2294]
_cell_angle_beta [86.0379]
_cell_angle_gamma [74.0301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgFe6Sb10(IO3)6]
_chemical_formula_sum '[Mg1 Fe6 Sb10 I6 O18]'
_cell_volume [939.2245]
_cell_formula_units_Z [1]
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  Mg0  1  0.3202  0.4749  0.2583  1
  Fe  Fe1  1  0.0266  0.9597  0.1230  1
  Fe  Fe2  1  0.2876  0.0113  0.6555  1
  Fe  Fe3  1  0.3817  0.9162  0.9314  1
  Fe  Fe4  1  0.6229  0.0850  0.0631  1
  Fe  Fe5  1  0.7227  0.9893  0.3449  1
  Fe  Fe6  1  0.9787  0.0404  0.8756  1
  Sb  Sb7  1  0.1169  0.8309  0.4900  1
  Sb  Sb8  1  0.1856  0.7064  0.7725  1
  Sb  Sb9  1  0.2074  0.2489  0.0019  1
  Sb  Sb10  1  0.2614  0.1601  0.2660  1
  Sb  Sb11  1  0.4633  0.8114  0.2215  1
  Sb  Sb12  1  0.5412  0.1974  0.7762  1
  Sb  Sb13  1  0.7407  0.8533  0.7335  1
  Sb  Sb14  1  0.7972  0.7497  0.9941  1
  Sb  Sb15  1  0.8173  0.2960  0.2238  1
  Sb  Sb16  1  0.8997  0.1750  0.5097  1
  I  I17  1  0.1132  0.2995  0.7182  1
  I  I18  1  0.2735  0.6551  0.0319  1
  I  I19  1  0.4943  0.7168  0.5696  1
  I  I20  1  0.5177  0.2662  0.4605  1
  I  I21  1  0.7379  0.3354  0.9597  1
  I  I22  1  0.9052  0.6993  0.2821  1
  O  O23  1  0.0506  0.7828  0.6397  1
  O  O24  1  0.0562  0.2561  0.1557  1
  O  O25  1  0.1498  0.0263  0.5267  1
  O  O26  1  0.1513  0.0561  0.9869  1
  O  O27  1  0.2075  0.9064  0.7981  1
  O  O28  1  0.2247  0.9511  0.2142  1
  O  O29  1  0.3804  0.1838  0.1172  1
  O  O30  1  0.4495  0.1290  0.9181  1
  O  O31  1  0.5033  0.0264  0.7092  1
  O  O32  1  0.5061  0.9788  0.2904  1
  O  O33  1  0.5562  0.8714  0.0775  1
  O  O34  1  0.6236  0.8113  0.8782  1
  O  O35  1  0.7823  0.0478  0.7806  1
  O  O36  1  0.8014  0.0939  0.2023  1
  O  O37  1  0.8542  0.9419  0.0117  1
  O  O38  1  0.8720  0.9772  0.4681  1
  O  O39  1  0.9467  0.7522  0.8424  1
  O  O40  1  0.9478  0.2366  0.3595  1
]