data_[Nd2Er12Th5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0016]
_cell_length_b [9.8019]
_cell_length_c [11.0572]
_cell_angle_alpha [69.9989]
_cell_angle_beta [83.3842]
_cell_angle_gamma [88.9355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd2Er12Th5]
_chemical_formula_sum '[Nd2 Er12 Th5]'
_cell_volume [607.0064]
_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  2  0.2926  0.0704  0.9161  1
  Er  Er1  2  0.0398  0.8231  0.5317  1
  Er  Er2  2  0.0509  0.1836  0.1586  1
  Er  Er3  2  0.1557  0.8112  0.2255  1
  Er  Er4  2  0.3843  0.4039  0.2876  1
  Er  Er5  2  0.4189  0.6789  0.9824  1
  Er  Er6  2  0.4487  0.3264  0.6023  1
  Th  Th7  2  0.1018  0.4697  0.8483  1
  Th  Th8  2  0.4808  0.9614  0.6549  1
  Th  Th9  1  0.0000  0.5000  0.5000  1
]