data_[Y2Tl6Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.2776]
_cell_length_b [5.8083]
_cell_length_c [9.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Y(TlSe)3]
_chemical_formula_sum '[Y2 Tl6 Se6]'
_cell_volume [1203.9242]
_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  0.5000  0.0000  0.3156  1
  Tl  Tl1  4  0.3525  0.0000  0.0628  1
  Tl  Tl2  2  0.5000  0.0000  0.6519  1
  Se  Se3  4  0.3874  0.0000  0.4392  1
  Se  Se4  2  0.5000  0.0000  0.0321  1
]