data_[Mn42O80]
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 [I-4]
_cell_length_a [13.1069]
_cell_length_b [13.1069]
_cell_length_c [8.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mn21O40]
_chemical_formula_sum '[Mn42 O80]'
_cell_volume [1434.9657]
_cell_formula_units_Z [2]
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  8  0.0005  0.2536  0.3746  1
  Mn  Mn1  8  0.0504  0.4009  0.6254  1
  Mn  Mn2  8  0.0505  0.8991  0.1212  1
  Mn  Mn3  8  0.1492  0.7005  0.1257  1
  Mn  Mn4  8  0.1519  0.2032  0.6255  1
  Mn  Mn5  2  0.0000  0.0000  0.5000  1
  O  O6  8  0.0119  0.7554  0.1410  1
  O  O7  8  0.0129  0.2566  0.6088  1
  O  O8  8  0.0439  0.9121  0.8885  1
  O  O9  8  0.0444  0.4122  0.8587  1
  O  O10  8  0.0562  0.3898  0.3911  1
  O  O11  8  0.0566  0.8871  0.3599  1
  O  O12  8  0.1437  0.2127  0.3916  1
  O  O13  8  0.1444  0.7112  0.3585  1
  O  O14  8  0.1543  0.6889  0.8910  1
  O  O15  8  0.1567  0.1885  0.8590  1
]