data_[Mn12S8O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.1242]
_cell_length_b [9.6857]
_cell_length_c [12.9551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Mn3(SO6)2]
_chemical_formula_sum '[Mn12 S8 O48]'
_cell_volume [893.9435]
_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  8  0.0631  0.5351  0.6361  1
  Mn  Mn1  4  0.2938  0.2479  0.7500  1
  S  S2  4  0.2036  0.2500  0.0000  1
  S  S3  4  0.2964  0.5746  0.2500  1
  O  O4  8  0.0808  0.1230  0.5013  1
  O  O5  8  0.1760  0.5799  0.1549  1
  O  O6  8  0.2617  0.6037  0.5884  1
  O  O7  8  0.3228  0.2467  0.0921  1
  O  O8  4  0.0275  0.1432  0.7500  1
  O  O9  4  0.1741  0.0724  0.2500  1
  O  O10  4  0.4106  0.0553  0.7500  1
  O  O11  4  0.4208  0.6942  0.2500  1
]