data_[Sc2Ti10N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9739]
_cell_length_b [3.0606]
_cell_length_c [6.1698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTi5N4]
_chemical_formula_sum '[Sc2 Ti10 N8]'
_cell_volume [236.4397]
_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
[
  Sc  Sc0  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  4  0.1633  0.0000  0.8511  1.0
  Ti  Ti2  4  0.1724  0.0000  0.3197  1.0
  Ti  Ti3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0056  0.0000  0.2654  1.0
  N  N5  4  0.1722  0.5000  0.0906  1.0
]