data_Tl2SiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SiAg
_chemical_formula_sum   'Tl2 Si1 Ag1'
_cell_volume   97.7
_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  Tl2  1  0.66  0.66  0.42  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0
  Si  Si1  1  0.0  0.0  0.17  1.0
  Ag  Ag0  1  0.66  0.66  0.91  1.0

data_Tl2SiAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2SiAg
_chemical_formula_sum   'Tl4 Si2 Ag2'
_cell_volume   195.41
_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  0.61  1.0
  Tl  Tl1  2  0.16  0.5  0.42  1.0
  Si  Si2  2  0.0  0.0  0.17  1.0
  Ag  Ag3  2  0.16  0.5  0.91  1.0

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