data_[Nd12Sn4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5105]
_cell_length_b [14.4048]
_cell_length_c [7.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3SnSe6]
_chemical_formula_sum '[Nd12 Sn4 Se24]'
_cell_volume [1193.7784]
_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  0.0974  0.0183  1.0
  Nd  Nd1  4  0.0000  0.4045  0.1102  1.0
  Sn  Sn2  4  0.0000  0.1992  0.4852  1.0
  Se  Se3  8  0.1622  0.4681  0.8156  1.0
  Se  Se4  8  0.1750  0.2697  0.2839  1.0
  Se  Se5  4  0.0000  0.0288  0.3114  1.0
  Se  Se6  4  0.0000  0.2219  0.8722  1.0
]