data_[Nb6P4Cl4]
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 [P1]
_cell_length_a [6.0838]
_cell_length_b [6.7697]
_cell_length_c [22.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.4572]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3(PCl)2]
_chemical_formula_sum '[Nb6 P4 Cl4]'
_cell_volume [815.0222]
_cell_formula_units_Z [2]
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  1  0.0242  0.5048  0.4477  1
  Nb  Nb1  1  0.0429  0.0506  0.5522  1
  Nb  Nb2  1  0.5941  0.6695  0.4907  1
  Nb  Nb3  1  0.6076  0.1831  0.5133  1
  Nb  Nb4  1  0.8697  0.0731  0.4226  1
  Nb  Nb5  1  0.8758  0.5974  0.5793  1
  P  P6  1  0.2665  0.8024  0.5237  1
  P  P7  1  0.2802  0.2779  0.4602  1
  P  P8  1  0.4080  0.8856  0.4281  1
  P  P9  1  0.4380  0.4049  0.5805  1
  Cl  Cl10  1  0.0679  0.8776  0.6590  1
  Cl  Cl11  1  0.7878  0.6766  0.3877  1
  Cl  Cl12  1  0.8024  0.1930  0.6174  1
  Cl  Cl13  1  0.9642  0.3324  0.3376  1
]