data_TlAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   4.37
_cell_angle_alpha   102.81
_cell_angle_beta   102.81
_cell_angle_gamma   109.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgSe2
_chemical_formula_sum   'Tl1 Ag1 Se2'
_cell_volume   97.62
_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  Tl3  1  0.92  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.62  0.07  0.02  1.0
  Se  Se2  1  0.62  0.93  0.02  1.0

data_TlAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   109.62
_cell_angle_beta   102.81
_cell_angle_gamma   102.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgSe2
_chemical_formula_sum   'Tl1 Ag1 Se2'
_cell_volume   97.62
_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  0.0  0.92  0.0  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.02  0.62  0.07  1.0
  Se  Se3  1  0.02  0.62  0.93  1.0

Tl Ag Se Se