data_[Tl24Te2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7695]
_cell_length_b [13.4781]
_cell_length_c [12.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl12TeSe5]
_chemical_formula_sum '[Tl24 Te2 Se10]'
_cell_volume [1284.2341]
_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  8  0.1223  0.3333  0.3659  1
  Tl  Tl1  8  0.2222  0.1755  0.1421  1
  Tl  Tl2  4  0.1212  0.0000  0.3625  1
  Tl  Tl3  4  0.1955  0.5000  0.1420  1
  Te  Te4  2  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0000  0.1656  0.5000  1
  Se  Se6  4  0.0000  0.3334  0.0000  1
  Se  Se7  2  0.0000  0.5000  0.5000  1
]