data_[Nd12Bi4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.4367]
_cell_length_b [14.3850]
_cell_length_c [7.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3BiSe6]
_chemical_formula_sum '[Nd12 Bi4 Se24]'
_cell_volume [1199.8727]
_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  0.1846  0.0998  0.0158  1.0
  Nd  Nd1  4  0.0000  0.4051  0.1180  1.0
  Bi  Bi2  4  0.0000  0.1779  0.4995  1.0
  Se  Se3  8  0.1648  0.4677  0.8198  1.0
  Se  Se4  8  0.1706  0.2661  0.2962  1.0
  Se  Se5  4  0.0000  0.0068  0.2566  1.0
  Se  Se6  4  0.0000  0.2317  0.8770  1.0
]