data_[Ni4Te12I4]
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 [9.6187]
_cell_length_b [6.9978]
_cell_length_c [9.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiTe3I]
_chemical_formula_sum '[Ni4 Te12 I4]'
_cell_volume [605.7657]
_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  0.0500  0.7353  0.4268  1
  Te  Te1  4  0.0501  0.5742  0.1747  1
  Te  Te2  4  0.1829  0.0488  0.0815  1
  Te  Te3  4  0.2564  0.5406  0.8959  1
  I  I4  4  0.3865  0.0075  0.7699  1
]