data_[Ni2Ag6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7196]
_cell_length_b [7.2288]
_cell_length_c [13.4904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni(AgI2)3]
_chemical_formula_sum '[Ni2 Ag6 I12]'
_cell_volume [619.9852]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  4  0.3085  0.0045  0.7667  1.0
  Ag  Ag2  2  0.5000  0.0000  0.5000  1.0
  I  I3  4  0.0622  0.6990  0.9183  1.0
  I  I4  4  0.2714  0.1779  0.9503  1.0
  I  I5  4  0.3205  0.6058  0.7229  1.0
]