data_[Ni2Te2I4]
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/m]
_cell_length_a [6.6925]
_cell_length_b [3.9299]
_cell_length_c [10.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiTeI2]
_chemical_formula_sum '[Ni2 Te2 I4]'
_cell_volume [252.0386]
_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  0.2536  0.7500  0.0175  1.0
  Te  Te1  2  0.3596  0.2500  0.8738  1.0
  I  I2  2  0.1313  0.2500  0.1602  1.0
  I  I3  2  0.3083  0.7500  0.6187  1.0
]