data_[Li3Sc12Mn3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5378]
_cell_length_b [7.5378]
_cell_length_c [18.1131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiSc4MnS8]
_chemical_formula_sum '[Li3 Sc12 Mn3 S24]'
_cell_volume [891.2791]
_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  0.6248  1.0
  Sc  Sc1  9  0.0134  0.5067  0.5016  1.0
  Sc  Sc2  3  0.0000  0.0000  0.3781  1.0
  Mn  Mn3  3  0.0000  0.0000  0.9929  1.0
  S  S4  9  0.0304  0.5152  0.7489  1.0
  S  S5  9  0.1796  0.3591  0.5842  1.0
  S  S6  3  0.0000  0.0000  0.2434  1.0
  S  S7  3  0.0000  0.0000  0.7565  1.0
]