data_[Al2Tl4Sb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.5326]
_cell_length_b [8.8467]
_cell_length_c [6.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlTl2SbSe4]
_chemical_formula_sum '[Al2 Tl4 Sb2 Se8]'
_cell_volume [542.2283]
_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
[
  Al  Al0  2  0.0000  0.1052  0.0016  1.0
  Tl  Tl1  4  0.2178  0.3494  0.4470  1.0
  Sb  Sb2  2  0.0000  0.8028  0.4799  1.0
  Se  Se3  4  0.2017  0.2581  0.9249  1.0
  Se  Se4  2  0.0000  0.0838  0.3827  1.0
  Se  Se5  2  0.0000  0.8385  0.8920  1.0
]