data_[Ni4Ag4I20]
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 [C2/c]
_cell_length_a [10.5157]
_cell_length_b [10.2464]
_cell_length_c [10.4474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiAgI5]
_chemical_formula_sum '[Ni4 Ag4 I20]'
_cell_volume [1021.4067]
_cell_formula_units_Z [4]
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  4  0.2500  0.2500  0.5000  1.0
  Ag  Ag1  4  0.0000  0.4662  0.7500  1.0
  I  I2  8  0.1045  0.2398  0.6500  1.0
  I  I3  8  0.2485  0.4979  0.5018  1.0
  I  I4  4  0.0000  0.2559  0.2500  1.0
]