data_[Nd3Th6V3]
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
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4085]
_cell_length_b [3.4085]
_cell_length_c [34.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTh2V]
_chemical_formula_sum '[Nd3 Th6 V3]'
_cell_volume [351.2549]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  Th  Th1  6  0.0000  0.0000  0.0773  1
  V  V2  3  0.0000  0.0000  0.0000  1
]