data_[Ta8P2C3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1860]
_cell_length_b [3.1860]
_cell_length_c [22.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ta8P2(CN)3]
_chemical_formula_sum '[Ta8 P2 C3 N3]'
_cell_volume [194.3512]
_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  2  0.0000  0.0000  0.1702  1
  Ta  Ta1  2  0.0000  0.0000  0.3276  1
  Ta  Ta2  2  0.3333  0.6667  0.0601  1
  Ta  Ta3  2  0.3333  0.6667  0.4456  1
  P  P4  2  0.3333  0.6667  0.2517  1
  C  C5  2  0.3333  0.6667  0.8840  1
  C  C6  1  0.0000  0.0000  0.0000  1
  N  N7  2  0.3333  0.6667  0.6114  1
  N  N8  1  0.0000  0.0000  0.5000  1
]