data_[Mg8Fe16P16O64]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0028]
_cell_length_b [5.1289]
_cell_length_c [16.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgFe2(PO4)2]
_chemical_formula_sum '[Mg8 Fe16 P16 O64]'
_cell_volume [1250.2564]
_cell_formula_units_Z [8]
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  8  0.1496  0.2912  0.1236  1
  Fe  Fe1  8  0.0952  0.2990  0.4660  1
  Fe  Fe2  4  0.0000  0.4252  0.2500  1
  Fe  Fe3  4  0.2500  0.2500  0.0000  1
  P  P4  8  0.0210  0.2009  0.6112  1
  P  P5  8  0.2119  0.2755  0.3558  1
  O  O6  8  0.0308  0.1013  0.1047  1
  O  O7  8  0.0523  0.2896  0.7102  1
  O  O8  8  0.0812  0.2722  0.9589  1
  O  O9  8  0.0830  0.3437  0.5806  1
  O  O10  8  0.1191  0.2763  0.3559  1
  O  O11  8  0.2014  0.2303  0.2612  1
  O  O12  8  0.2298  0.4449  0.5725  1
  O  O13  8  0.2373  0.9624  0.5995  1
]