data_[Tc2I2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2075]
_cell_length_b [3.3926]
_cell_length_c [9.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TcIN]
_chemical_formula_sum '[Tc2 I2 N2]'
_cell_volume [134.4156]
_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
[
  Tc  Tc0  2  0.3023  0.7500  0.4385  1
  I  I1  2  0.2574  0.2500  0.2006  1
  N  N2  2  0.2100  0.2500  0.5486  1
]