data_[Ni4Te8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9838]
_cell_length_b [4.1977]
_cell_length_c [13.0809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiTe2I]
_chemical_formula_sum '[Ni4 Te8 I4]'
_cell_volume [462.5938]
_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  0.1967  0.5457  0.2412  1
  Te  Te1  4  0.2652  0.0413  0.1537  1
  Te  Te2  4  0.4471  0.1621  0.8818  1
  I  I3  4  0.0909  0.6277  0.8782  1
]