data_[Li4Ho8Se4O20]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4850]
_cell_length_b [6.4850]
_cell_length_c [11.9791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [LiHo2SeO5]
_chemical_formula_sum '[Li4 Ho8 Se4 O20]'
_cell_volume [503.7898]
_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
[
  Li  Li0  4  0.0000  0.0000  0.2500  1
  Ho  Ho1  8  0.1748  0.3252  0.0000  1
  Se  Se2  4  0.0000  0.5000  0.2500  1
  O  O3  16  0.1385  0.3615  0.3830  1
  O  O4  4  0.0000  0.0000  0.0000  1
]