data_[Tl3Ag1Se2]
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 [Pm]
_cell_length_a [4.2375]
_cell_length_b [22.2940]
_cell_length_c [4.2890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl3AgSe2]
_chemical_formula_sum '[Tl3 Ag1 Se2]'
_cell_volume [405.1603]
_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  2  0.2128  0.1636  0.2764  1
  Tl  Tl1  1  0.0824  0.0000  0.1107  1
  Ag  Ag2  1  0.5859  0.0000  0.6143  1
  Se  Se3  2  0.6974  0.1084  0.7448  1
]