data_[Tm12Th4Te4]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3732]
_cell_length_b [5.6232]
_cell_length_c [10.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm3ThTe]
_chemical_formula_sum '[Tm12 Th4 Te4]'
_cell_volume [636.4123]
_cell_formula_units_Z [4]
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  0.0789  0.5000  0.8725  1
  Tm  Tm1  4  0.1181  0.0000  0.6558  1
  Tm  Tm2  4  0.1417  0.0000  0.2398  1
  Th  Th3  4  0.1272  0.5000  0.4536  1
  Te  Te4  4  0.1410  0.0000  0.9496  1
]