data_[Tl4Ge2Pb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.8116]
_cell_length_b [9.7514]
_cell_length_c [6.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl2GePbSe4]
_chemical_formula_sum '[Tl4 Ge2 Pb2 Se8]'
_cell_volume [548.9811]
_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
[
  Tl  Tl0  4  0.1997  0.3490  0.0710  1.0
  Ge  Ge1  2  0.0000  0.8139  0.9775  1.0
  Pb  Pb2  2  0.0000  0.0987  0.5452  1.0
  Se  Se3  4  0.2279  0.6982  0.0843  1.0
  Se  Se4  2  0.0000  0.0539  0.0647  1.0
  Se  Se5  2  0.0000  0.7984  0.6021  1.0
]