data_[Mn12Ni6P18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.5536]
_cell_length_b [8.5536]
_cell_length_c [20.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mn2Ni(PO4)3]
_chemical_formula_sum '[Mn12 Ni6 P18 O72]'
_cell_volume [1300.8907]
_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  12  0.0000  0.0000  0.1420  1
  Ni  Ni1  6  0.0000  0.0000  0.0000  1
  P  P2  18  0.0000  0.2927  0.2500  1
  O  O3  36  0.0014  0.1976  0.3125  1
  O  O4  36  0.0178  0.8360  0.4249  1
]