data_[Ta8Ti16P12N12]
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
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5912]
_cell_length_b [5.5417]
_cell_length_c [11.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2Ti4(PN)3]
_chemical_formula_sum '[Ta8 Ti16 P12 N12]'
_cell_volume [602.3529]
_cell_formula_units_Z [4]
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  8  0.0507  0.4160  0.9006  1
  Ti  Ti1  8  0.1159  0.0824  0.0977  1
  Ti  Ti2  8  0.2169  0.0844  0.4023  1
  P  P3  8  0.1711  0.4123  0.2499  1
  P  P4  4  0.0000  0.0741  0.7500  1
  N  N5  8  0.0848  0.2455  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]