data_[Tm12In2Pb4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2791]
_cell_length_b [3.9393]
_cell_length_c [9.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6InPb2Se3]
_chemical_formula_sum '[Tm12 In2 Pb4 Se6]'
_cell_volume [622.4208]
_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  0.0123  0.0000  0.7321  1.0
  Tm  Tm1  4  0.1638  0.5000  0.5876  1.0
  Tm  Tm2  4  0.1716  0.5000  0.0489  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb4  4  0.1557  0.0000  0.3053  1.0
  Se  Se5  4  0.1697  0.0000  0.8210  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]