data_[Tm2Cu2Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5212]
_cell_length_b [4.0425]
_cell_length_c [9.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmCuPbSe3]
_chemical_formula_sum '[Tm2 Cu2 Pb2 Se6]'
_cell_volume [301.4036]
_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  2  0.3250  0.7500  0.8340  1.0
  Cu  Cu1  2  0.0785  0.2500  0.5816  1.0
  Pb  Pb2  2  0.1896  0.2500  0.2427  1.0
  Se  Se3  2  0.1026  0.2500  0.8642  1.0
  Se  Se4  2  0.2274  0.7500  0.5146  1.0
  Se  Se5  2  0.4393  0.7500  0.1614  1.0
]