data_[Li1Ho5Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3966]
_cell_length_b [3.3966]
_cell_length_c [18.0745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiHo5Ru4]
_chemical_formula_sum '[Li1 Ho5 Ru4]'
_cell_volume [208.5177]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ho  Ho1  2  0.5000  0.5000  0.1294  1
  Ho  Ho2  2  0.5000  0.5000  0.3141  1
  Ho  Ho3  1  0.5000  0.5000  0.5000  1
  Ru  Ru4  2  0.0000  0.0000  0.2139  1
  Ru  Ru5  2  0.0000  0.0000  0.4061  1
]