data_[Y12Tl2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.1828]
_cell_length_b [4.0713]
_cell_length_c [12.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y6TlTe3]
_chemical_formula_sum '[Y12 Tl2 Te6]'
_cell_volume [616.2182]
_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
[
  Y  Y0  2  0.0554  0.2500  0.8836  1.0
  Y  Y1  2  0.1191  0.7500  0.4656  1.0
  Y  Y2  2  0.2119  0.2500  0.2422  1.0
  Y  Y3  2  0.2498  0.2500  0.7027  1.0
  Y  Y4  2  0.4208  0.7500  0.1150  1.0
  Y  Y5  2  0.4845  0.7500  0.6482  1.0
  Tl  Tl6  2  0.0384  0.7500  0.6906  1.0
  Te  Te7  2  0.1662  0.7500  0.0543  1.0
  Te  Te8  2  0.3293  0.2500  0.4878  1.0
  Te  Te9  2  0.3878  0.7500  0.8612  1.0
]