data_[Th2Te2Mo1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8379]
_cell_length_b [3.8379]
_cell_length_c [25.4331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Th2Te2MoI4]
_chemical_formula_sum '[Th2 Te2 Mo1 I4]'
_cell_volume [324.4267]
_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
[
  Th  Th0  1  0.0000  0.0000  0.9870  1
  Th  Th1  1  0.6667  0.3333  0.6430  1
  Te  Te2  1  0.6667  0.3333  0.2618  1
  Te  Te3  1  0.6667  0.3333  0.3963  1
  Mo  Mo4  1  0.0000  0.0000  0.3291  1
  I  I5  1  0.0000  0.0000  0.5515  1
  I  I6  1  0.0000  0.0000  0.7347  1
  I  I7  1  0.6667  0.3333  0.0786  1
  I  I8  1  0.6667  0.3333  0.8953  1
]