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 [7.0400]
_cell_length_b [8.0871]
_cell_length_c [10.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0491]
_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 [580.4541]
_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  0.1871  0.2802  0.0035  1
  Sb  Sb1  2  0.3155  0.9961  0.4830  1
  P  P2  2  0.1964  0.5765  0.3230  1
  P  P3  2  0.2987  0.7879  0.1940  1
  Se  Se4  2  0.0717  0.9811  0.7582  1
  Se  Se5  2  0.0875  0.9840  0.2287  1
  Se  Se6  2  0.1572  0.6971  0.5219  1
  Se  Se7  2  0.3354  0.6982  0.9984  1
  Se  Se8  2  0.4209  0.3813  0.3247  1
  Se  Se9  2  0.4390  0.3690  0.6941  1
]