data_[Ba8Y4Ho4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Ho  1.2300  1.7500  1.0410
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2671]
_cell_length_b [17.3424]
_cell_length_c [13.6152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YHoS5]
_chemical_formula_sum '[Ba8 Y4 Ho4 S20]'
_cell_volume [1007.5372]
_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
[
  Ba  Ba0  4  0.0000  0.1033  0.6820  1.0
  Ba  Ba1  4  0.0000  0.1429  0.2976  1.0
  Y  Y2  4  0.0000  0.4687  0.4567  1.0
  Ho  Ho3  4  0.0000  0.2173  0.0182  1.0
  S  S4  4  0.0000  0.0609  0.0603  1.0
  S  S5  4  0.0000  0.2782  0.6497  1.0
  S  S6  4  0.0000  0.3161  0.3901  1.0
  S  S7  4  0.0000  0.3728  0.9963  1.0
  S  S8  4  0.0000  0.4915  0.7731  1.0
]