data_[Tm36Ni18C3]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6318]
_cell_length_b [11.6318]
_cell_length_c [11.3438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm12Ni6C]
_chemical_formula_sum '[Tm36 Ni18 C3]'
_cell_volume [1329.1860]
_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  18  0.0226  0.8111  0.3917  1
  Tm  Tm1  18  0.0362  0.8440  0.8839  1
  Ni  Ni2  18  0.0452  0.7769  0.6473  1
  C  C3  3  0.0000  0.0000  0.0000  1
]