data_[Ta1Ti1Si2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1683]
_cell_length_b [3.1683]
_cell_length_c [7.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaTi(SiN)2]
_chemical_formula_sum '[Ta1 Ti1 Si2 N2]'
_cell_volume [71.7040]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.6692  1
  Ti  Ti1  1  0.5000  0.5000  0.3272  1
  Si  Si2  2  0.0000  0.5000  0.0025  1
  N  N3  1  0.0000  0.0000  0.3835  1
  N  N4  1  0.5000  0.5000  0.6152  1
]