data_[Nd12Ga4Se2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5392]
_cell_length_b [13.0477]
_cell_length_c [8.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ga2SeI3]
_chemical_formula_sum '[Nd12 Ga4 Se2 I6]'
_cell_volume [755.8674]
_cell_formula_units_Z [2]
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  8  0.2366  0.1689  0.2015  1.0
  Nd  Nd1  4  0.2275  0.5000  0.2008  1.0
  Ga  Ga2  4  0.0000  0.3330  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1670  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]