data_[Ho4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7167]
_cell_length_b [10.1466]
_cell_length_c [6.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoBS3]
_chemical_formula_sum '[Ho4 B4 S12]'
_cell_volume [377.1265]
_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
[
  Ho  Ho0  4  0.1554  0.1054  0.9125  1
  B  B1  4  0.3367  0.7077  0.8877  1
  S  S2  4  0.0949  0.6722  0.2836  1
  S  S3  4  0.2446  0.5304  0.8486  1
  S  S4  4  0.4728  0.2417  0.7851  1
]