data_[Mn9Fe3P18O72]
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 [R3]
_cell_length_a [8.5393]
_cell_length_b [8.5393]
_cell_length_c [21.8143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3Fe(PO4)6]
_chemical_formula_sum '[Mn9 Fe3 P18 O72]'
_cell_volume [1377.5829]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1449  1
  Mn  Mn1  3  0.0000  0.0000  0.3554  1
  Mn  Mn2  3  0.0000  0.0000  0.6458  1
  Fe  Fe3  3  0.0000  0.0000  0.8574  1
  P  P4  9  0.0007  0.7142  0.7497  1
  P  P5  9  0.0037  0.2847  0.2508  1
  O  O6  9  0.0232  0.8340  0.4103  1
  O  O7  9  0.0288  0.1986  0.9119  1
  O  O8  9  0.0348  0.8287  0.6909  1
  O  O9  9  0.0367  0.2037  0.1921  1
  O  O10  9  0.1608  0.7007  0.4735  1
  O  O11  9  0.1642  0.4667  0.9755  1
  O  O12  9  0.1713  0.6945  0.7548  1
  O  O13  9  0.1743  0.4743  0.2559  1
]