data_[Ba8Ho4Ge4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ho  1.2300  1.7500  1.0410
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4884]
_cell_length_b [18.7578]
_cell_length_c [13.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HoGeSe5]
_chemical_formula_sum '[Ba8 Ho4 Ge4 Se20]'
_cell_volume [1107.2372]
_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
[
  Ba  Ba0  4  0.0000  0.1217  0.6875  1.0
  Ba  Ba1  4  0.0000  0.1251  0.3275  1.0
  Ho  Ho2  4  0.0000  0.2040  0.0270  1.0
  Ge  Ge3  4  0.0000  0.4430  0.4380  1.0
  Se  Se4  4  0.0000  0.0444  0.0222  1.0
  Se  Se5  4  0.0000  0.2996  0.6642  1.0
  Se  Se6  4  0.0000  0.3151  0.3769  1.0
  Se  Se7  4  0.0000  0.3499  0.0086  1.0
  Se  Se8  4  0.0000  0.4995  0.2720  1.0
]