data_[Nd2Sn6Se12]
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 [P2_1/m]
_cell_length_a [12.1330]
_cell_length_b [4.0848]
_cell_length_c [12.2069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(SnSe2)3]
_chemical_formula_sum '[Nd2 Sn6 Se12]'
_cell_volume [554.5110]
_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  2  0.2872  0.2500  0.9419  1.0
  Sn  Sn1  2  0.1239  0.7500  0.1623  1.0
  Sn  Sn2  2  0.1465  0.2500  0.5244  1.0
  Sn  Sn3  2  0.4483  0.7500  0.7114  1.0
  Se  Se4  2  0.0591  0.7500  0.3511  1.0
  Se  Se5  2  0.0906  0.7500  0.9306  1.0
  Se  Se6  2  0.2417  0.7500  0.7461  1.0
  Se  Se7  2  0.2826  0.2500  0.2007  1.0
  Se  Se8  2  0.3788  0.2500  0.5391  1.0
  Se  Se9  2  0.4747  0.7500  0.0974  1.0
]