data_[Li4Ho8Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ho  1.2300  1.7500  1.0410
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8117]
_cell_length_b [15.8620]
_cell_length_c [11.5400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiHo2ScS5]
_chemical_formula_sum '[Li4 Ho8 Sc4 S20]'
_cell_volume [697.7182]
_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
[
  Li  Li0  4  0.0000  0.4823  0.4767  1.0
  Ho  Ho1  4  0.0000  0.1060  0.6848  1.0
  Ho  Ho2  4  0.0000  0.1285  0.2950  1.0
  Sc  Sc3  4  0.0000  0.1978  0.0053  1.0
  S  S4  4  0.0000  0.0520  0.0707  1.0
  S  S5  4  0.0000  0.2822  0.6602  1.0
  S  S6  4  0.0000  0.3071  0.3509  1.0
  S  S7  4  0.0000  0.3616  0.9999  1.0
  S  S8  4  0.0000  0.4981  0.7803  1.0
]