data_[Tm6Th4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0216]
_cell_length_b [12.2229]
_cell_length_c [7.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm3(ThSe3)2]
_chemical_formula_sum '[Tm6 Th4 Se12]'
_cell_volume [575.3763]
_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
[
  Tm  Tm0  4  0.0000  0.3329  0.0000  1
  Tm  Tm1  2  0.0000  0.0000  0.0000  1
  Th  Th2  4  0.0000  0.1657  0.5000  1
  Se  Se3  8  0.2480  0.3386  0.7608  1
  Se  Se4  4  0.2347  0.5000  0.2426  1
]