data_[Nd36Mg3In18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5780]
_cell_length_b [14.5780]
_cell_length_c [10.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12MgIn6]
_chemical_formula_sum '[Nd36 Mg3 In18]'
_cell_volume [1845.1453]
_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  18  0.0531  0.2566  0.9086  1
  Nd  Nd1  18  0.0557  0.1990  0.2606  1
  Mg  Mg2  3  0.0000  0.0000  0.0000  1
  In  In3  18  0.0643  0.2371  0.5770  1
]