data_[Nd4Sn8Ir1]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4939]
_cell_length_b [4.5616]
_cell_length_c [17.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd4Sn8Ir]
_chemical_formula_sum '[Nd4 Sn8 Ir1]'
_cell_volume [352.5091]
_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  0.0968  1
  Nd  Nd1  1  0.0000  0.5000  0.6077  1
  Nd  Nd2  1  0.5000  0.0000  0.9000  1
  Nd  Nd3  1  0.5000  0.5000  0.3945  1
  Sn  Sn4  1  0.0000  0.0000  0.4636  1
  Sn  Sn5  1  0.0000  0.0000  0.7531  1
  Sn  Sn6  1  0.0000  0.5000  0.2343  1
  Sn  Sn7  1  0.0000  0.5000  0.9354  1
  Sn  Sn8  1  0.5000  0.0000  0.2327  1
  Sn  Sn9  1  0.5000  0.0000  0.5772  1
  Sn  Sn10  1  0.5000  0.5000  0.0557  1
  Sn  Sn11  1  0.5000  0.5000  0.7557  1
  Ir  Ir12  1  0.0000  0.0000  0.3134  1
]