data_[Mn6Fe6P12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.8832]
_cell_length_b [5.9892]
_cell_length_c [14.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnFe(PO4)2]
_chemical_formula_sum '[Mn6 Fe6 P12 O48]'
_cell_volume [871.4149]
_cell_formula_units_Z [6]
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
[
  Mn  Mn0  1  0.2171  0.0000  0.8133  1
  Mn  Mn1  1  0.2813  0.5000  0.6453  1
  Mn  Mn2  1  0.2831  0.5000  0.3116  1
  Mn  Mn3  1  0.2833  0.5000  0.9787  1
  Mn  Mn4  1  0.7803  0.5000  0.5199  1
  Mn  Mn5  1  0.7819  0.5000  0.8535  1
  Fe  Fe6  1  0.2229  0.0000  0.4860  1
  Fe  Fe7  1  0.2239  0.0000  0.1534  1
  Fe  Fe8  1  0.7240  0.0000  0.3456  1
  Fe  Fe9  1  0.7248  0.0000  0.6792  1
  Fe  Fe10  1  0.7260  0.0000  0.0127  1
  Fe  Fe11  1  0.7738  0.5000  0.1797  1
  P  P12  1  0.0985  0.5000  0.4731  1
  P  P13  1  0.0987  0.5000  0.8065  1
  P  P14  1  0.1003  0.5000  0.1395  1
  P  P15  1  0.4009  0.0000  0.6391  1
  P  P16  1  0.4022  0.0000  0.9719  1
  P  P17  1  0.4030  0.0000  0.3051  1
  P  P18  1  0.5974  0.5000  0.3610  1
  P  P19  1  0.5983  0.5000  0.0267  1
  P  P20  1  0.5992  0.5000  0.6934  1
  P  P21  1  0.9024  0.0000  0.1958  1
  P  P22  1  0.9028  0.0000  0.5285  1
  P  P23  1  0.9048  0.0000  0.8613  1
  O  O24  2  0.1692  0.2963  0.4271  1
  O  O25  2  0.1695  0.2992  0.7583  1
  O  O26  2  0.1718  0.2965  0.0935  1
  O  O27  2  0.3264  0.1984  0.5901  1
  O  O28  2  0.3277  0.1985  0.2562  1
  O  O29  2  0.3296  0.2009  0.9238  1
  O  O30  2  0.6690  0.2964  0.4075  1
  O  O31  2  0.6705  0.2969  0.7401  1
  O  O32  2  0.6718  0.2997  0.0748  1
  O  O33  2  0.8268  0.2007  0.2432  1
  O  O34  2  0.8273  0.1984  0.5779  1
  O  O35  2  0.8304  0.1985  0.9108  1
  O  O36  1  0.0527  0.0000  0.2188  1
  O  O37  1  0.0529  0.0000  0.5526  1
  O  O38  1  0.0559  0.0000  0.8851  1
  O  O39  1  0.1175  0.5000  0.5775  1
  O  O40  1  0.1187  0.5000  0.9100  1
  O  O41  1  0.1195  0.5000  0.2438  1
  O  O42  1  0.3794  0.0000  0.7423  1
  O  O43  1  0.3802  0.0000  0.4075  1
  O  O44  1  0.3814  0.0000  0.0746  1
  O  O45  1  0.4444  0.5000  0.3830  1
  O  O46  1  0.4461  0.5000  0.7136  1
  O  O47  1  0.4469  0.5000  0.0482  1
  O  O48  1  0.5512  0.0000  0.6172  1
  O  O49  1  0.5529  0.0000  0.2812  1
  O  O50  1  0.5544  0.0000  0.9501  1
  O  O51  1  0.6169  0.5000  0.2575  1
  O  O52  1  0.6176  0.5000  0.5893  1
  O  O53  1  0.6189  0.5000  0.9230  1
  O  O54  1  0.8801  0.0000  0.0929  1
  O  O55  1  0.8803  0.0000  0.4264  1
  O  O56  1  0.8824  0.0000  0.7591  1
  O  O57  1  0.9454  0.5000  0.4531  1
  O  O58  1  0.9457  0.5000  0.7858  1
  O  O59  1  0.9478  0.5000  0.1200  1
]