data_[Ti8Mn2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4819]
_cell_length_b [5.3044]
_cell_length_c [5.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4MnN]
_chemical_formula_sum '[Ti8 Mn2 N2]'
_cell_volume [166.0288]
_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  4  0.1560  0.1396  0.3787  1
  Ti  Ti1  4  0.3933  0.6680  0.3095  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  N  N3  2  0.5000  0.0000  0.5000  1
]