data_[Ti6Co1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6559]
_cell_length_b [5.1955]
_cell_length_c [5.3203]
_cell_angle_alpha [97.1079]
_cell_angle_beta [113.3934]
_cell_angle_gamma [91.1292]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti6CoN]
_chemical_formula_sum '[Ti6 Co1 N1]'
_cell_volume [116.8762]
_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  0.0637  0.7904  0.6589  1.0
  Ti  Ti1  2  0.2405  0.3279  0.9802  1.0
  Ti  Ti2  2  0.4007  0.8689  0.2615  1.0
  Co  Co3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]