data_[Li6Mn12S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [R-3c]
_cell_length_a [8.7577]
_cell_length_b [8.7577]
_cell_length_c [21.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiMn2(SO4)3]
_chemical_formula_sum '[Li6 Mn12 S18 O72]'
_cell_volume [1443.6584]
_cell_formula_units_Z [6]
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
[
  Li  Li0  6  0.0000  0.0000  0.0000  1
  Mn  Mn1  12  0.0000  0.0000  0.1448  1
  S  S2  18  0.0000  0.2965  0.2500  1
  O  O3  36  0.0015  0.2040  0.3065  1
  O  O4  36  0.0196  0.1920  0.9210  1
]