data_TlCd2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Ag
_chemical_formula_sum   'Tl1 Cd2 Ag1'
_cell_volume   93.75
_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  0.23  0.0  0.39  1.0
  Cd  Cd1  1  0.23  0.0  0.14  1.0
  Cd  Cd2  1  0.0  0.0  0.97  1.0
  Ag  Ag0  1  0.0  0.0  0.05  1.0

data_TlCd2Ag
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlCd2Ag
_chemical_formula_sum   'Tl1 Cd2 Ag1'
_cell_volume   93.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.23  0.0  0.39  1.0
  Cd  Cd1  1  0.0  0.0  0.97  1.0
  Cd  Cd2  1  0.23  0.0  0.14  1.0
  Ag  Ag3  1  0.0  0.0  0.05  1.0

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