data_[Nd1Ag1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.1271]
_cell_length_b [7.3452]
_cell_length_c [18.8016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NdAgI4]
_chemical_formula_sum '[Nd1 Ag1 I4]'
_cell_volume [708.0578]
_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  0.0000  0.4547  1
  Ag  Ag1  1  0.5000  0.0000  0.5571  1
  I  I2  2  0.5000  0.2448  0.4190  1
  I  I3  1  0.0000  0.0000  0.6212  1
  I  I4  1  0.0000  0.5000  0.5290  1
]