data_[Nb8Cr8Cl28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6425]
_cell_length_b [10.2986]
_cell_length_c [19.0032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2Cr2Cl7]
_chemical_formula_sum '[Nb8 Cr8 Cl28]'
_cell_volume [1286.1416]
_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
[
  Nb  Nb0  8  0.2497  0.1179  0.9998  1
  Cr  Cr1  8  0.0913  0.2500  0.8737  1
  Cl  Cl2  8  0.0663  0.2497  0.0806  1
  Cl  Cl3  8  0.0979  0.4253  0.5743  1
  Cl  Cl4  8  0.1001  0.0750  0.5731  1
  Cl  Cl5  4  0.0000  0.2148  0.7500  1
]