data_[Cr1Ni1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.9213]
_cell_length_b [6.9213]
_cell_length_c [18.0895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CrNiI6]
_chemical_formula_sum '[Cr1 Ni1 I6]'
_cell_volume [750.4770]
_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
[
  Cr  Cr0  1  0.3333  0.6667  0.5000  1
  Ni  Ni1  1  0.6667  0.3333  0.5000  1
  I  I2  6  0.3651  0.0040  0.5854  1
]