data_[Ho6Sc8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1637]
_cell_length_b [11.1737]
_cell_length_c [7.8677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho3(ScSe2)4]
_chemical_formula_sum '[Ho6 Sc8 Se16]'
_cell_volume [696.7117]
_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  4  0.2500  0.2500  0.0000  1.0
  Ho  Ho1  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  4  0.2500  0.2500  0.5000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2455  0.5000  1.0
  Se  Se6  4  0.0000  0.2492  0.0000  1.0
  Se  Se7  4  0.2449  0.0000  0.4987  1.0
  Se  Se8  4  0.2450  0.0000  0.9912  1.0
]