data_[Th2In2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8714]
_cell_length_b [4.3470]
_cell_length_c [9.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThInTe3]
_chemical_formula_sum '[Th2 In2 Te6]'
_cell_volume [344.6844]
_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  0.0120  0.2500  0.2444  1
  In  In1  2  0.4600  0.7500  0.7039  1
  Te  Te2  2  0.1671  0.2500  0.6224  1
  Te  Te3  2  0.1860  0.2500  0.0051  1
  Te  Te4  2  0.3026  0.7500  0.3587  1
]