data_[Tb2Tl2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8478]
_cell_length_b [7.6531]
_cell_length_c [10.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TbTl(PSe3)2]
_chemical_formula_sum '[Tb2 Tl2 P4 Se12]'
_cell_volume [554.0254]
_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
[
  Tb  Tb0  2  0.2846  0.5019  0.4978  1.0
  Tl  Tl1  2  0.1825  0.2843  0.9947  1.0
  P  P2  2  0.1818  0.9911  0.3289  1.0
  P  P3  2  0.3057  0.7726  0.2116  1.0
  Se  Se4  2  0.0952  0.5600  0.2353  1.0
  Se  Se5  2  0.0987  0.5859  0.7512  1.0
  Se  Se6  2  0.1286  0.8659  0.5174  1.0
  Se  Se7  2  0.3428  0.8676  0.0218  1.0
  Se  Se8  2  0.4202  0.1911  0.3339  1.0
  Se  Se9  2  0.4342  0.1934  0.6655  1.0
]