data_[Nd12Se12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2946]
_cell_length_b [12.2031]
_cell_length_c [7.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Se3O]
_chemical_formula_sum '[Nd12 Se12 O4]'
_cell_volume [720.5223]
_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  8  0.1855  0.3507  0.7116  1
  Nd  Nd1  4  0.0955  0.0000  0.8106  1
  Se  Se2  4  0.0000  0.1621  0.5000  1
  Se  Se3  4  0.0000  0.2387  0.0000  1
  Se  Se4  4  0.1106  0.5000  0.3476  1
  O  O5  4  0.1816  0.0000  0.1326  1
]