data_[Tm3Ni18B9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R3]
_cell_length_a [4.9171]
_cell_length_b [4.9171]
_cell_length_c [15.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tm(Ni2B)3]
_chemical_formula_sum '[Tm3 Ni18 B9]'
_cell_volume [321.4086]
_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
[
  Tm  Tm0  3  0.0000  0.0000  0.9656  1
  Ni  Ni1  9  0.0004  0.5065  0.8910  1
  Ni  Ni2  9  0.0005  0.4498  0.0847  1
  B  B3  3  0.0000  0.0000  0.1276  1
  B  B4  3  0.0000  0.0000  0.3232  1
  B  B5  3  0.0000  0.0000  0.6568  1
]