data_[Ni2Ag4I12]
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 [8.3855]
_cell_length_b [7.4383]
_cell_length_c [13.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni(AgI3)2]
_chemical_formula_sum '[Ni2 Ag4 I12]'
_cell_volume [661.5610]
_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  0.5000  0.0000  0.5000  1.0
  Ag  Ag1  4  0.2812  0.0290  0.7019  1.0
  I  I2  4  0.1827  0.6239  0.9771  1.0
  I  I3  4  0.2848  0.2085  0.8813  1.0
  I  I4  4  0.3616  0.6495  0.7810  1.0
]