data_[Nd12H2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6194]
_cell_length_b [7.8904]
_cell_length_c [12.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd6HAu3]
_chemical_formula_sum '[Nd12 H2 Au6]'
_cell_volume [548.0567]
_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  0.0758  0.7091  0.9322  1
  Nd  Nd1  4  0.2801  0.1522  0.9439  1
  Nd  Nd2  4  0.4043  0.5535  0.7384  1
  H  H3  2  0.0000  0.0000  0.0000  1
  Au  Au4  4  0.1466  0.6124  0.2254  1
  Au  Au5  2  0.5000  0.0000  0.5000  1
]