data_TlAgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   3.42
_cell_angle_alpha   90.78
_cell_angle_beta   90.78
_cell_angle_gamma   110.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgBi2
_chemical_formula_sum   'Tl1 Ag1 Bi2'
_cell_volume   112.45
_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  0.39  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.66  0.58  0.71  1.0
  Bi  Bi2  1  0.66  0.42  0.71  1.0

data_TlAgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   110.02
_cell_angle_beta   90.78
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgBi2
_chemical_formula_sum   'Tl1 Ag1 Bi2'
_cell_volume   112.45
_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  0.39  0.0  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.71  0.66  0.42  1.0
  Bi  Bi3  1  0.71  0.66  0.58  1.0

Tl Ag Bi Bi
Tl Ag Bi Bi 0 1 o o o 0 3 o o - 1 2 - - - 2 3 o o o 