data_[Y1Tl2Se1O6]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0677]
_cell_length_b [6.0677]
_cell_length_c [5.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [YTl2SeO6]
_chemical_formula_sum '[Y1 Tl2 Se1 O6]'
_cell_volume [184.4539]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Tl  Tl1  2  0.3333  0.6667  0.0824  1
  Se  Se2  1  0.0000  0.0000  0.0000  1
  O  O3  6  0.1403  0.8597  0.8079  1
]