data_[Th4In4Se14]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4270]
_cell_length_b [11.6776]
_cell_length_c [6.9767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2In2Se7]
_chemical_formula_sum '[Th4 In4 Se14]'
_cell_volume [752.3036]
_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  4  0.0000  0.3023  0.0000  1
  In  In1  4  0.2434  0.0000  0.4023  1
  Se  Se2  8  0.2371  0.3054  0.7736  1
  Se  Se3  4  0.0804  0.5000  0.2462  1
  Se  Se4  2  0.0000  0.0000  0.5000  1
]