data_NbCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   6.86
_cell_length_c   27.15
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   89.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCl4
_chemical_formula_sum   'Nb4 Cl16'
_cell_volume   2159.88
_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  1  0.52  0.32  0.09  1.0
  Nb  Nb1  1  0.52  0.88  0.09  1.0
  Nb  Nb2  1  0.02  0.38  0.09  1.0
  Nb  Nb3  1  0.02  0.82  0.09  1.0
  Cl  Cl4  1  0.44  0.85  0.16  1.0
  Cl  Cl5  1  0.44  0.34  0.16  1.0
  Cl  Cl6  1  0.17  0.6  0.13  1.0
  Cl  Cl7  1  0.15  0.1  0.13  1.0
  Cl  Cl8  1  0.6  0.34  0.02  1.0
  Cl  Cl9  1  0.6  0.85  0.02  1.0
  Cl  Cl10  1  0.94  0.35  0.16  1.0
  Cl  Cl11  1  0.94  0.84  0.16  1.0
  Cl  Cl12  1  0.67  0.1  0.13  1.0
  Cl  Cl13  1  0.65  0.6  0.13  1.0
  Cl  Cl14  1  0.39  0.6  0.06  1.0
  Cl  Cl15  1  0.37  0.1  0.05  1.0
  Cl  Cl16  1  0.1  0.84  0.02  1.0
  Cl  Cl17  1  0.1  0.35  0.02  1.0
  Cl  Cl18  1  0.89  0.1  0.06  1.0
  Cl  Cl19  1  0.87  0.6  0.05  1.0

Cl Cl Cl Cl Cl Cl Cl Cl Nb Nb 0 9 o o o 1 8 o o o 2 9 o o o 2 8 o o o 3 8 + o o 3 9 o - o 4 8 o o o 5 9 o o o 6 8 o + o 6 9 - o o 7 9 o o o 7 8 o o o 
data_NbCl4
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   11.81
_cell_length_b   6.86
_cell_length_c   27.15
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NbCl4
_chemical_formula_sum   'Nb4 Cl16'
_cell_volume   2159.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.22  0.0  1.0
  Cl  Cl1  8  0.08  0.24  0.93  1.0
  Cl  Cl2  4  0.13  0.5  0.04  1.0
  Cl  Cl3  4  0.15  0.0  0.04  1.0
