data_[Nd2I1O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8985]
_cell_length_b [5.5726]
_cell_length_c [6.7368]
_cell_angle_alpha [109.6563]
_cell_angle_beta [103.3593]
_cell_angle_gamma [92.4556]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd2IO5]
_chemical_formula_sum '[Nd2 I1 O5]'
_cell_volume [132.9307]
_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  0.3319  0.3643  0.7169  1.0
  Nd  Nd1  1  0.6627  0.7420  0.3769  1.0
  I  I2  1  0.0105  0.0418  0.0437  1.0
  O  O3  1  0.1802  0.0322  0.3324  1.0
  O  O4  1  0.1974  0.6196  0.5121  1.0
  O  O5  1  0.4162  0.3056  0.0933  1.0
  O  O6  1  0.6166  0.7549  0.0109  1.0
  O  O7  1  0.8075  0.1398  0.6908  1.0
]