data_[Nd8Tl2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5688]
_cell_length_b [4.4371]
_cell_length_c [9.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4TlI5]
_chemical_formula_sum '[Nd8 Tl2 I10]'
_cell_volume [785.1599]
_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  4  0.0017  0.0000  0.2302  1.0
  Nd  Nd1  4  0.1587  0.5000  0.0702  1.0
  Tl  Tl2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.1685  0.0000  0.3272  1.0
  I  I4  4  0.1699  0.0000  0.8185  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]