data_[Nd12Al4Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3124]
_cell_length_b [4.4575]
_cell_length_c [14.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3AlGa3]
_chemical_formula_sum '[Nd12 Al4 Ga12]'
_cell_volume [689.8449]
_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  0.0198  0.5000  0.3790  1
  Nd  Nd1  4  0.1072  0.5000  0.9244  1
  Nd  Nd2  4  0.2407  0.5000  0.2249  1
  Al  Al3  4  0.2332  0.0000  0.3945  1
  Ga  Ga4  4  0.0307  0.0000  0.2297  1
  Ga  Ga5  4  0.1059  0.0000  0.0759  1
  Ga  Ga6  4  0.1369  0.0000  0.5441  1
]