data_[Tm12Pb6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5974]
_cell_length_b [11.4537]
_cell_length_c [8.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6Pb3SeS2]
_chemical_formula_sum '[Tm12 Pb6 Se2 S4]'
_cell_volume [598.0306]
_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  8  0.2414  0.8278  0.2033  1.0
  Tm  Tm1  4  0.2194  0.5000  0.1963  1.0
  Pb  Pb2  4  0.0000  0.1561  0.5000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  2  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.3315  0.0000  1.0
]