data_[Tl2Mo6C2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1842]
_cell_length_b [3.1842]
_cell_length_c [18.6922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TlMo3CN]
_chemical_formula_sum '[Tl2 Mo6 C2 N2]'
_cell_volume [164.1290]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.2531  1
  Mo  Mo1  2  0.3333  0.6667  0.6175  1
  Mo  Mo2  2  0.3333  0.6667  0.8767  1
  Mo  Mo3  1  0.0000  0.0000  0.0000  1
  Mo  Mo4  1  0.0000  0.0000  0.5000  1
  C  C5  2  0.3333  0.6667  0.0691  1
  N  N6  2  0.3333  0.6667  0.4355  1
]