data_[Nd4Mg4Bi12]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [14.2267]
_cell_length_b [6.4038]
_cell_length_c [6.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NdMgBi3]
_chemical_formula_sum '[Nd4 Mg4 Bi12]'
_cell_volume [596.9830]
_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  4  0.3158  0.5007  0.2500  1.0
  Mg  Mg1  4  0.1117  0.2500  0.0000  1.0
  Bi  Bi2  4  0.0777  0.6726  0.2500  1.0
  Bi  Bi3  4  0.2604  0.5034  0.7500  1.0
  Bi  Bi4  4  0.4988  0.2500  0.0000  1.0
]