data_[Ho6Pb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1339]
_cell_length_b [4.0167]
_cell_length_c [11.4378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ho3PbS6]
_chemical_formula_sum '[Ho6 Pb2 S12]'
_cell_volume [485.7829]
_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
[
  Ho  Ho0  2  0.1594  0.7500  0.0854  1.0
  Ho  Ho1  2  0.3238  0.2500  0.5021  1.0
  Ho  Ho2  2  0.4410  0.7500  0.8350  1.0
  Pb  Pb3  2  0.0385  0.7500  0.6846  1.0
  S  S4  2  0.0845  0.2500  0.9165  1.0
  S  S5  2  0.1320  0.7500  0.4707  1.0
  S  S6  2  0.2042  0.2500  0.2529  1.0
  S  S7  2  0.2774  0.2500  0.7307  1.0
  S  S8  2  0.3934  0.7500  0.0574  1.0
  S  S9  2  0.4813  0.7500  0.6137  1.0
]