data_[La8Sc4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [Cmc2_1]
_cell_length_a [3.9343]
_cell_length_b [16.6469]
_cell_length_c [12.0262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ScMnS5]
_chemical_formula_sum '[La8 Sc4 Mn4 S20]'
_cell_volume [787.6316]
_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
[
  La  La0  4  0.0000  0.1151  0.6885  1.0
  La  La1  4  0.0000  0.1309  0.3113  1.0
  Sc  Sc2  4  0.0000  0.2016  0.0137  1.0
  Mn  Mn3  4  0.0000  0.4433  0.4484  1.0
  S  S4  4  0.0000  0.0494  0.0583  1.0
  S  S5  4  0.0000  0.2895  0.6623  1.0
  S  S6  4  0.0000  0.3126  0.3632  1.0
  S  S7  4  0.0000  0.3552  0.0027  1.0
  S  S8  4  0.0000  0.4975  0.7756  1.0
]