data_[Ho4Th8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1720]
_cell_length_b [12.2992]
_cell_length_c [7.2934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoTh2Se3]
_chemical_formula_sum '[Ho4 Th8 Se12]'
_cell_volume [609.3663]
_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  0.0000  0.3319  0.5000  1
  Th  Th1  4  0.0000  0.1599  0.0000  1
  Th  Th2  2  0.0000  0.0000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  Se  Se4  8  0.2475  0.3280  0.2590  1
  Se  Se5  4  0.2321  0.5000  0.7316  1
]