data_[Nd2Te4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8718]
_cell_length_b [9.0824]
_cell_length_c [8.4764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd(TeI4)2]
_chemical_formula_sum '[Nd2 Te4 I16]'
_cell_volume [1127.0445]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Te  Te1  4  0.1396  0.0000  0.5511  1
  I  I2  8  0.0450  0.2316  0.7792  1
  I  I3  4  0.1969  0.5000  0.1795  1
  I  I4  4  0.2082  0.0000  0.2877  1
]