data_[Th4V4B16]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0787]
_cell_length_b [11.7735]
_cell_length_c [3.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ThVB4]
_chemical_formula_sum '[Th4 V4 B16]'
_cell_volume [262.7006]
_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
[
  Th  Th0  4  0.1231  0.1510  0.0000  1
  V  V1  4  0.1234  0.4190  0.0000  1
  B  B2  4  0.0250  0.6888  0.5000  1
  B  B3  4  0.1112  0.5450  0.5000  1
  B  B4  4  0.1409  0.9667  0.5000  1
  B  B5  4  0.2224  0.8170  0.5000  1
]