data_[Nd6Os2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Os  2.2000  1.3000  0.6730
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.9915]
_cell_length_b [9.5101]
_cell_length_c [8.8136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Nd3OsI]
_chemical_formula_sum '[Nd6 Os2 I2]'
_cell_volume [334.5612]
_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  0.0000  0.1767  0.1462  1
  Nd  Nd1  2  0.0000  0.0000  0.7555  1
  Os  Os2  2  0.0000  0.5000  0.0261  1
  I  I3  2  0.0000  0.5000  0.5669  1
]