data_[Th6Mn2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.5123]
_cell_length_b [4.0735]
_cell_length_c [12.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th3MnI3]
_chemical_formula_sum '[Th6 Mn2 I6]'
_cell_volume [487.1843]
_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  2  0.0778  0.2500  0.3951  1
  Th  Th1  2  0.1199  0.2500  0.8315  1
  Th  Th2  2  0.3011  0.7500  0.6198  1
  Mn  Mn3  2  0.1227  0.2500  0.6237  1
  I  I4  2  0.1397  0.2500  0.1173  1
  I  I5  2  0.3840  0.7500  0.8760  1
  I  I6  2  0.3851  0.7500  0.3670  1
]