data_[Nd1Sn1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8869]
_cell_length_b [4.1157]
_cell_length_c [8.3967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NdSnI4]
_chemical_formula_sum '[Nd1 Sn1 I4]'
_cell_volume [270.8282]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Sn  Sn1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.2391  0.0000  0.3359  1
  I  I3  2  0.2547  0.5000  0.8154  1
]