data_[Nd1Cu2H8Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5938]
_cell_length_b [4.6192]
_cell_length_c [5.2070]
_cell_angle_alpha [80.0000]
_cell_angle_beta [88.0350]
_cell_angle_gamma [88.7267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdCu2H8Ir]
_chemical_formula_sum '[Nd1 Cu2 H8 Ir1]'
_cell_volume [108.7351]
_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  0.5000  0.5000  1.0
  Cu  Cu1  2  0.4944  0.0305  0.2643  1.0
  H  H2  2  0.1030  0.0464  0.3013  1.0
  H  H3  2  0.1988  0.6870  0.0220  1.0
  H  H4  2  0.2804  0.2235  0.8792  1.0
  H  H5  2  0.4908  0.7158  0.5434  1.0
  Ir  Ir6  1  0.0000  0.0000  0.0000  1.0
]