data_[Th4Se4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1583]
_cell_length_b [7.6608]
_cell_length_c [14.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ThSeCl3]
_chemical_formula_sum '[Th4 Se4 Cl12]'
_cell_volume [767.1611]
_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  0.0987  0.3605  0.1346  1
  Se  Se1  4  0.1522  0.0991  0.2973  1
  Cl  Cl2  4  0.1464  0.3249  0.5389  1
  Cl  Cl3  4  0.2251  0.4557  0.7993  1
  Cl  Cl4  4  0.3733  0.2101  0.0693  1
]