# generated using pymatgen
data_NiCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20078698
_cell_length_b   8.20078698
_cell_length_c   45.24816400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.21338800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl6
_chemical_formula_sum   'Ni1 Cl6'
_cell_volume   2949.91610283
_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  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl1  1  0.00000000  0.00000000  0.24997200  1.0
  Cl  Cl2  1  0.00000000  0.00000000  0.75002800  1.0
  Cl  Cl3  1  0.26373500  0.03090100  0.00000000  1.0
  Cl  Cl4  1  0.73626500  0.96909900  0.00000000  1.0
  Cl  Cl5  1  0.03090100  0.26373500  0.00000000  1.0
  Cl  Cl6  1  0.96909900  0.73626500  0.00000000  1.0