data_[Th12B2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2590]
_cell_length_b [4.1122]
_cell_length_c [8.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6BP2Se3]
_chemical_formula_sum '[Th12 B2 P4 Se6]'
_cell_volume [610.9947]
_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
[
  Th  Th0  4  0.0039  0.0000  0.2199  1
  Th  Th1  4  0.1541  0.5000  0.0906  1
  Th  Th2  4  0.1707  0.5000  0.5705  1
  B  B3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1664  0.0000  0.3330  1
  Se  Se5  4  0.1686  0.0000  0.8346  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]