data_[Th2V1Se2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5837]
_cell_length_b [3.5837]
_cell_length_c [22.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Th2V(SeCl2)2]
_chemical_formula_sum '[Th2 V1 Se2 Cl4]'
_cell_volume [251.9994]
_cell_formula_units_Z [1]
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
[
  Th  Th0  1  0.0000  0.0000  0.9873  1
  Th  Th1  1  0.6667  0.3333  0.6458  1
  V  V2  1  0.0000  0.0000  0.3258  1
  Se  Se3  1  0.6667  0.3333  0.2578  1
  Se  Se4  1  0.6667  0.3333  0.3939  1
  Cl  Cl5  1  0.0000  0.0000  0.5569  1
  Cl  Cl6  1  0.0000  0.0000  0.7354  1
  Cl  Cl7  1  0.6667  0.3333  0.0764  1
  Cl  Cl8  1  0.6667  0.3333  0.8977  1
]