data_[Li4Ho6Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.9396]
_cell_length_b [12.0041]
_cell_length_c [6.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ho3ScSe6]
_chemical_formula_sum '[Li4 Ho6 Sc2 Se12]'
_cell_volume [537.3720]
_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
[
  Li  Li0  4  0.0000  0.3330  0.0000  1.0
  Ho  Ho1  4  0.0000  0.1682  0.5000  1.0
  Ho  Ho2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2451  0.1663  0.2361  1.0
  Se  Se5  4  0.2474  0.5000  0.2391  1.0
]