data_Tl3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   10.77
_cell_length_c   10.77
_cell_angle_alpha   18.44
_cell_angle_beta   18.44
_cell_angle_gamma   18.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ag
_chemical_formula_sum   'Tl3 Ag1'
_cell_volume   109.05
_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  Tl1  1  0.0  0.0  0.52  1.0
  Tl  Tl2  1  0.0  0.0  0.87  1.0
  Tl  Tl3  1  0.0  0.0  0.21  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Tl3Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   3.45
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl3Ag
_chemical_formula_sum   'Tl6 Ag2'
_cell_volume   218.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.79  1.0
  Tl  Tl1  2  -0.0  0.0  0.48  1.0
  Tl  Tl2  2  0.0  0.0  0.13  1.0
  Ag  Ag3  2  0.0  0.0  0.0  1.0

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