data_[Li3Ho3Er12S24]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9407]
_cell_length_b [7.9407]
_cell_length_c [19.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiHo(ErS2)4]
_chemical_formula_sum '[Li3 Ho3 Er12 S24]'
_cell_volume [1063.9851]
_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  0.6250  1.0
  Ho  Ho1  3  0.0000  0.0000  0.9952  1.0
  Er  Er2  9  0.0128  0.5064  0.5016  1.0
  Er  Er3  3  0.0000  0.0000  0.3749  1.0
  S  S4  9  0.0219  0.5110  0.7532  1.0
  S  S5  9  0.1756  0.3511  0.5807  1.0
  S  S6  3  0.0000  0.0000  0.2415  1.0
  S  S7  3  0.0000  0.0000  0.7570  1.0
]