data_[Ba8Ho4Mg4Se20]
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
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3882]
_cell_length_b [18.6027]
_cell_length_c [13.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HoMgSe5]
_chemical_formula_sum '[Ba8 Ho4 Mg4 Se20]'
_cell_volume [1085.0959]
_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  0.1106  0.6863  1.0
  Ba  Ba1  4  0.0000  0.1297  0.3127  1.0
  Ho  Ho2  4  0.0000  0.2089  0.0147  1.0
  Mg  Mg3  4  0.0000  0.4466  0.4494  1.0
  Se  Se4  4  0.0000  0.0551  0.0518  1.0
  Se  Se5  4  0.0000  0.2897  0.6557  1.0
  Se  Se6  4  0.0000  0.3107  0.3727  1.0
  Se  Se7  4  0.0000  0.3586  0.0042  1.0
  Se  Se8  4  0.0000  0.4960  0.7765  1.0
]