data_[Li2Ho6Sc4S12]
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 [C2/m]
_cell_length_a [6.5820]
_cell_length_b [11.4174]
_cell_length_c [6.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiHo3(ScS3)2]
_chemical_formula_sum '[Li2 Ho6 Sc4 S12]'
_cell_volume [463.5427]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Ho  Ho1  4  0.0000  0.1648  0.5000  1.0
  Ho  Ho2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  4  0.0000  0.3347  0.0000  1.0
  S  S4  8  0.2441  0.1657  0.2368  1.0
  S  S5  4  0.2479  0.5000  0.2326  1.0
]