data_[Tm12H2C4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0286]
_cell_length_b [3.4540]
_cell_length_c [6.9627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6HC2N3]
_chemical_formula_sum '[Tm12 H2 C4 N6]'
_cell_volume [350.6289]
_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  4  0.0012  0.0000  0.7291  1.0
  Tm  Tm1  4  0.1674  0.5000  0.5809  1.0
  Tm  Tm2  4  0.1737  0.5000  0.0871  1.0
  H  H3  2  0.0000  0.5000  0.0000  1.0
  C  C4  4  0.1601  0.0000  0.3213  1.0
  N  N5  4  0.1634  0.0000  0.8335  1.0
  N  N6  2  0.0000  0.5000  0.5000  1.0
]