data_[Tl1Ag1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4750]
_cell_length_b [4.9927]
_cell_length_c [5.6620]
_cell_angle_alpha [103.7370]
_cell_angle_beta [105.3521]
_cell_angle_gamma [95.2274]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlAgSe2]
_chemical_formula_sum '[Tl1 Ag1 Se2]'
_cell_volume [116.8846]
_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
[
  Tl  Tl0  1  0.0457  0.1583  0.1577  1.0
  Ag  Ag1  1  0.0238  0.6399  0.6522  1.0
  Se  Se2  1  0.5500  0.5336  0.8968  1.0
  Se  Se3  1  0.5615  0.7542  0.3317  1.0
]