data_[Tm12P4Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  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 [17.7332]
_cell_length_b [4.0218]
_cell_length_c [8.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6P2PbSe3]
_chemical_formula_sum '[Tm12 P4 Pb2 Se6]'
_cell_volume [572.5867]
_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  0.0077  0.0000  0.2655  1.0
  Tm  Tm1  4  0.1717  0.5000  0.1081  1.0
  Tm  Tm2  4  0.1734  0.5000  0.5729  1.0
  P  P3  4  0.1686  0.0000  0.3392  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1646  0.0000  0.8325  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]