data_[Nd2Ge3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1770]
_cell_length_b [4.3580]
_cell_length_c [7.3607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd2Ge3Ir]
_chemical_formula_sum '[Nd2 Ge3 Ir1]'
_cell_volume [133.9886]
_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  0.4951  1.0
  Nd  Nd1  1  0.0000  0.5000  0.0117  1.0
  Ge  Ge2  1  0.5000  0.0000  0.1758  1.0
  Ge  Ge3  1  0.5000  0.0000  0.8344  1.0
  Ge  Ge4  1  0.5000  0.5000  0.6576  1.0
  Ir  Ir5  1  0.5000  0.5000  0.3255  1.0
]