data_[Nd12As4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3990]
_cell_length_b [14.2269]
_cell_length_c [7.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3AsSe6]
_chemical_formula_sum '[Nd12 As4 Se24]'
_cell_volume [1159.5004]
_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  0.1819  0.0990  0.9855  1.0
  Nd  Nd1  4  0.0000  0.4012  0.8863  1.0
  As  As2  4  0.0000  0.1801  0.5132  1.0
  Se  Se3  8  0.1616  0.2581  0.6834  1.0
  Se  Se4  8  0.1635  0.4705  0.1858  1.0
  Se  Se5  4  0.0000  0.0162  0.7298  1.0
  Se  Se6  4  0.0000  0.2310  0.1464  1.0
]