data_[Ba1Th1Ag2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6820]
_cell_length_b [8.0968]
_cell_length_c [9.9637]
_cell_angle_alpha [70.9228]
_cell_angle_beta [89.8159]
_cell_angle_gamma [79.6537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaTh(AgI4)2]
_chemical_formula_sum '[Ba1 Th1 Ag2 I8]'
_cell_volume [575.1583]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  Th  Th1  1  0.0000  0.0000  0.0000  1
  Ag  Ag2  2  0.4771  0.3490  0.6767  1
  I  I3  2  0.1118  0.2495  0.7127  1
  I  I4  2  0.1235  0.2261  0.1623  1
  I  I5  2  0.3676  0.7610  0.0455  1
  I  I6  2  0.4178  0.7359  0.5679  1
]