data_[Nb6P6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0976]
_cell_length_b [10.3773]
_cell_length_c [18.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbPCl]
_chemical_formula_sum '[Nb6 P6 Cl6]'
_cell_volume [1146.5011]
_cell_formula_units_Z [6]
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  4  0.3143  0.1717  0.4984  1
  Nb  Nb1  2  0.2370  0.5000  0.4987  1
  P  P2  4  0.1239  0.3313  0.4141  1
  P  P3  2  0.4382  0.0000  0.5843  1
  Cl  Cl4  4  0.4505  0.3381  0.5862  1
  Cl  Cl5  2  0.1218  0.0000  0.4196  1
]