data_[Nd8Th4Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0113]
_cell_length_b [6.3372]
_cell_length_c [7.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2ThNi2]
_chemical_formula_sum '[Nd8 Th4 Ni8]'
_cell_volume [494.5003]
_cell_formula_units_Z [4]
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  8  0.1536  0.3974  0.6497  1
  Th  Th1  4  0.0000  0.0804  0.2500  1
  Ni  Ni2  8  0.1478  0.1639  0.0031  1
]