data_[Ti16Te12N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7488]
_cell_length_b [10.7413]
_cell_length_c [9.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti4Te3N2]
_chemical_formula_sum '[Ti16 Te12 N8]'
_cell_volume [710.1969]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  8  0.1908  0.0114  0.4444  1
  Ti  Ti1  4  0.0912  0.2500  0.5980  1
  Ti  Ti2  4  0.2074  0.7500  0.5944  1
  Te  Te3  8  0.0788  0.5732  0.1809  1
  Te  Te4  4  0.1192  0.7500  0.8702  1
  N  N5  8  0.0380  0.6208  0.5360  1
]