data_[Nd6Th2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8607]
_cell_length_b [4.1964]
_cell_length_c [12.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3ThSe6]
_chemical_formula_sum '[Nd6 Th2 Se12]'
_cell_volume [575.7769]
_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  0.1607  0.2500  0.0773  1
  Nd  Nd1  2  0.3207  0.7500  0.4967  1
  Nd  Nd2  2  0.4219  0.2500  0.8334  1
  Th  Th3  2  0.0444  0.2500  0.6934  1
  Se  Se4  2  0.0816  0.7500  0.8958  1
  Se  Se5  2  0.1105  0.2500  0.4642  1
  Se  Se6  2  0.1859  0.7500  0.2511  1
  Se  Se7  2  0.2453  0.7500  0.7187  1
  Se  Se8  2  0.4006  0.2500  0.0690  1
  Se  Se9  2  0.4821  0.2500  0.6183  1
]