data_[La10Tl2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2061]
_cell_length_b [9.2061]
_cell_length_c [9.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La5TlSe8]
_chemical_formula_sum '[La10 Tl2 Se16]'
_cell_volume [771.6387]
_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
[
  La  La0  8  0.1309  0.2519  0.3705  1.0
  La  La1  2  0.0000  0.5000  0.7500  1.0
  Tl  Tl2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  8  0.0760  0.1808  0.6893  1.0
  Se  Se4  8  0.0787  0.3370  0.0498  1.0
]