data_[Tl16Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1936]
_cell_length_b [8.6579]
_cell_length_c [13.4379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl4GaSe6]
_chemical_formula_sum '[Tl16 Ga4 Se24]'
_cell_volume [1453.4173]
_cell_formula_units_Z [4]
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  4  0.0077  0.2493  0.8328  1
  Tl  Tl1  4  0.1502  0.0580  0.1482  1
  Tl  Tl2  4  0.3090  0.4235  0.6557  1
  Tl  Tl3  4  0.3401  0.0398  0.9581  1
  Ga  Ga4  4  0.0978  0.2468  0.3859  1
  Se  Se5  4  0.0137  0.0427  0.4579  1
  Se  Se6  4  0.0237  0.2654  0.1981  1
  Se  Se7  4  0.0511  0.4774  0.4701  1
  Se  Se8  4  0.2105  0.1877  0.7808  1
  Se  Se9  4  0.2910  0.2625  0.4419  1
  Se  Se10  4  0.3255  0.2013  0.1248  1
]