data_[Li3Tm6Ni36B9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1487]
_cell_length_b [7.1487]
_cell_length_c [15.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTm2(Ni4B)3]
_chemical_formula_sum '[Li3 Tm6 Ni36 B9]'
_cell_volume [686.0030]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Tm  Tm1  6  0.0000  0.0000  0.4023  1
  Ni  Ni2  18  0.0261  0.5130  0.3764  1
  Ni  Ni3  18  0.0642  0.5321  0.8096  1
  B  B4  9  0.0000  0.5000  0.5000  1
]