data_[Ti12In6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6991]
_cell_length_b [5.7605]
_cell_length_c [7.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6In3N]
_chemical_formula_sum '[Ti12 In6 N2]'
_cell_volume [372.6183]
_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
[
  Ti  Ti0  8  0.1055  0.2508  0.3899  1
  Ti  Ti1  4  0.1770  0.5000  0.7703  1
  In  In2  4  0.2018  0.0000  0.7732  1
  In  In3  2  0.0000  0.0000  0.0000  1
  N  N4  2  0.0000  0.5000  0.5000  1
]