data_[Mn12O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [2.8844]
_cell_length_b [11.4993]
_cell_length_c [14.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn3O4]
_chemical_formula_sum '[Mn12 O16]'
_cell_volume [495.8818]
_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  2  0.0072  0.6318  0.9999  1
  Mn  Mn1  2  0.0326  0.3826  0.4976  1
  Mn  Mn2  2  0.0923  0.3612  0.6978  1
  Mn  Mn3  2  0.0988  0.1354  0.7952  1
  Mn  Mn4  2  0.4638  0.1212  0.2210  1
  Mn  Mn5  2  0.4772  0.3673  0.2750  1
  O  O6  2  0.0222  0.9755  0.7429  1
  O  O7  2  0.0255  0.7430  0.7475  1
  O  O8  2  0.0375  0.5116  0.7675  1
  O  O9  2  0.3988  0.7451  0.2562  1
  O  O10  2  0.4571  0.8939  0.4126  1
  O  O11  2  0.4744  0.8655  0.5841  1
  O  O12  2  0.4926  0.1174  0.9119  1
  O  O13  2  0.4951  0.1485  0.0823  1
]