data_[Zr4Ni4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1775]
_cell_length_b [3.8594]
_cell_length_c [11.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrNiI]
_chemical_formula_sum '[Zr4 Ni4 I4]'
_cell_volume [312.6759]
_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
[
  Zr  Zr0  4  0.0411  0.0000  0.3629  1.0
  Ni  Ni1  4  0.1574  0.5000  0.4961  1.0
  I  I2  4  0.1516  0.5000  0.8171  1.0
]