data_[Li3Ti12Mn3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.1664]
_cell_length_b [7.1664]
_cell_length_c [16.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiTi4MnS8]
_chemical_formula_sum '[Li3 Ti12 Mn3 S24]'
_cell_volume [753.0366]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3727  1
  Ti  Ti1  9  0.1777  0.3553  0.8261  1
  Ti  Ti2  3  0.0000  0.0000  0.6084  1
  Mn  Mn3  3  0.0000  0.0000  0.0265  1
  S  S4  9  0.0060  0.5030  0.7519  1
  S  S5  9  0.1890  0.3781  0.5896  1
  S  S6  3  0.0000  0.0000  0.2422  1
  S  S7  3  0.0000  0.0000  0.7475  1
]