data_[Ti4As2C1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  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 [3.1868]
_cell_length_b [3.1868]
_cell_length_c [11.9176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti4As2CN]
_chemical_formula_sum '[Ti4 As2 C1 N1]'
_cell_volume [104.8133]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.0949  1
  Ti  Ti1  2  0.3333  0.6667  0.4093  1
  As  As2  2  0.3333  0.6667  0.7472  1
  C  C3  1  0.0000  0.0000  0.0000  1
  N  N4  1  0.0000  0.0000  0.5000  1
]