data_[K4Ba4Ho4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ho  1.2300  1.7500  1.0410
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6754]
_cell_length_b [4.3228]
_cell_length_c [10.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBaHoSe3]
_chemical_formula_sum '[K4 Ba4 Ho4 Se12]'
_cell_volume [841.7744]
_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
[
  K  K0  4  0.1443  0.0000  0.0749  1
  Ba  Ba1  4  0.0052  0.5000  0.7187  1
  Ho  Ho2  4  0.1765  0.0000  0.5815  1
  Se  Se3  4  0.1703  0.5000  0.3926  1
  Se  Se4  4  0.1797  0.5000  0.7573  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]