data_[Mn4P12O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.4657]
_cell_length_b [10.8914]
_cell_length_c [9.8979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Mn(PO3)3]
_chemical_formula_sum '[Mn4 P12 O36]'
_cell_volume [697.0165]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.0000  1
  P  P1  8  0.1327  0.6356  0.7857  1
  P  P2  4  0.2500  0.2500  0.0849  1
  O  O3  8  0.0943  0.1917  0.6906  1
  O  O4  8  0.1099  0.5362  0.6801  1
  O  O5  8  0.1507  0.1537  0.9975  1
  O  O6  8  0.2322  0.5989  0.9149  1
  O  O7  4  0.2500  0.7500  0.2149  1
]