data_NiCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   8.5
_cell_angle_alpha   117.84
_cell_angle_beta   117.84
_cell_angle_gamma   29.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl5
_chemical_formula_sum   'Ni1 Cl5'
_cell_volume   149.52
_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
  Ni  Ni5  1  0.49  0.0  0.71  1.0
  Cl  Cl0  1  0.15  0.0  0.03  1.0
  Cl  Cl1  1  0.96  0.0  0.02  1.0
  Cl  Cl2  1  0.95  0.0  0.41  1.0
  Cl  Cl3  1  0.18  0.0  0.71  1.0
  Cl  Cl4  1  0.07  0.0  0.72  1.0

data_NiCl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   6.35
_cell_length_c   7.89
_cell_angle_alpha   72.4
_cell_angle_beta   78.02
_cell_angle_gamma   75.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl5
_chemical_formula_sum   'Ni1 Cl5'
_cell_volume   149.52
_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
  Ni  Ni0  1  0.0  0.78  0.71  1.0
  Cl  Cl1  1  0.0  0.11  0.03  1.0
  Cl  Cl2  1  0.0  0.36  0.72  1.0
  Cl  Cl3  1  0.0  0.47  0.71  1.0
  Cl  Cl4  1  0.0  0.54  0.41  1.0
  Cl  Cl5  1  0.0  0.94  0.02  1.0

Ni Cl Cl Cl Cl Cl