data_[Tl2Sb2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  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 [6.9938]
_cell_length_b [8.1855]
_cell_length_c [10.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlSb(PSe3)2]
_chemical_formula_sum '[Tl2 Sb2 P4 Se12]'
_cell_volume [582.8114]
_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  2  0.1826  0.2144  0.0091  1.0
  Sb  Sb1  2  0.3167  0.5053  0.4838  1.0
  P  P2  2  0.1947  0.9210  0.3267  1.0
  P  P3  2  0.2988  0.7138  0.1957  1.0
  Se  Se4  2  0.0767  0.5124  0.7548  1.0
  Se  Se5  2  0.0858  0.5196  0.2285  1.0
  Se  Se6  2  0.1577  0.8012  0.5265  1.0
  Se  Se7  2  0.3347  0.8062  0.9999  1.0
  Se  Se8  2  0.4176  0.1173  0.3260  1.0
  Se  Se9  2  0.4360  0.1376  0.6929  1.0
]