data_[Mn6H2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.1710]
_cell_length_b [2.9972]
_cell_length_c [4.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3HO6]
_chemical_formula_sum '[Mn6 H2 O12]'
_cell_volume [196.3355]
_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  2  0.1524  0.5000  0.5187  1.0
  Mn  Mn1  2  0.3451  0.0000  0.4759  1.0
  Mn  Mn2  2  0.4983  0.5000  0.9944  1.0
  H  H3  2  0.2314  0.0000  0.9424  1.0
  O  O4  2  0.0620  0.5000  0.8130  1.0
  O  O5  2  0.1007  0.0000  0.3051  1.0
  O  O6  2  0.2257  0.0000  0.7291  1.0
  O  O7  2  0.2695  0.5000  0.2948  1.0
  O  O8  2  0.3995  0.5000  0.6828  1.0
  O  O9  2  0.4352  0.0000  0.1800  1.0
]