data_[Ta16Nb8P12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  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 [9.5358]
_cell_length_b [5.5056]
_cell_length_c [12.5097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta4Nb2(PN)3]
_chemical_formula_sum '[Ta16 Nb8 P12 N12]'
_cell_volume [634.7738]
_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  0.1167  0.0915  0.6048  1
  Ta  Ta1  8  0.2198  0.0784  0.8957  1
  Nb  Nb2  8  0.0434  0.4191  0.3908  1
  P  P3  8  0.1688  0.4150  0.7514  1
  P  P4  4  0.0000  0.0798  0.2500  1
  N  N5  8  0.0876  0.2387  0.9999  1
  N  N6  4  0.2500  0.2500  0.5000  1
]