data_[Tm12Ni42]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8987]
_cell_length_b [4.8987]
_cell_length_c [35.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Ni7]
_chemical_formula_sum '[Tm12 Ni42]'
_cell_volume [746.9826]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0506  1.0
  Tm  Tm1  6  0.0000  0.0000  0.1472  1.0
  Ni  Ni2  18  0.0016  0.5008  0.8898  1.0
  Ni  Ni3  9  0.0000  0.5000  0.0000  1.0
  Ni  Ni4  6  0.0000  0.0000  0.2780  1.0
  Ni  Ni5  6  0.0000  0.0000  0.3885  1.0
  Ni  Ni6  3  -0.0000  -0.0000  0.5000  1.0
]