data_[Nd3Th3Mg51]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.2483]
_cell_length_b [10.2483]
_cell_length_c [15.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdThMg17]
_chemical_formula_sum '[Nd3 Th3 Mg51]'
_cell_volume [1382.7953]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3310  1
  Th  Th1  3  0.0000  0.0000  0.6709  1
  Mg  Mg2  18  0.0313  0.3641  0.6666  1
  Mg  Mg3  9  0.0006  0.5003  0.4995  1
  Mg  Mg4  9  0.0055  0.5028  0.1517  1
  Mg  Mg5  9  0.1726  0.3453  0.1818  1
  Mg  Mg6  3  0.0000  0.0000  0.0986  1
  Mg  Mg7  3  0.0000  0.0000  0.9008  1
]