data_[Nb4Si1P1C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2822]
_cell_length_b [3.2822]
_cell_length_c [11.9603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Nb4SiPC2]
_chemical_formula_sum '[Nb4 Si1 P1 C2]'
_cell_volume [111.5854]
_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
[
  Nb  Nb0  2  0.3333  0.6667  0.1565  1
  Nb  Nb1  2  0.6667  0.3333  0.3540  1
  Si  Si2  1  0.6667  0.3333  0.0000  1
  P  P3  1  0.3333  0.6667  0.5000  1
  C  C4  2  0.0000  0.0000  0.2537  1
]