data_[Tm2Ni12B12]
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 [Immm]
_cell_length_a [4.2272]
_cell_length_b [7.3277]
_cell_length_c [7.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm(NiB)6]
_chemical_formula_sum '[Tm2 Ni12 B12]'
_cell_volume [232.3911]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ni  Ni1  4  0.0000  0.0000  0.3480  1
  Ni  Ni2  4  0.0000  0.3406  0.0000  1
  Ni  Ni3  4  0.0000  0.5000  0.3091  1
  B  B4  8  0.2500  0.2500  0.2500  1
  B  B5  4  0.0000  0.2597  0.5000  1
]