data_ScTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.76
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   96.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc1 Tl2 Ag1'
_cell_volume   94.52
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.18  0.38  0.49  1.0
  Tl  Tl3  1  0.52  0.38  0.39  1.0
  Ag  Ag0  1  0.35  0.0  0.94  1.0

data_ScTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.76
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   96.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc1 Tl2 Ag1'
_cell_volume   94.52
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.18  0.38  0.49  1.0
  Tl  Tl2  1  0.52  0.38  0.39  1.0
  Ag  Ag3  1  0.35  0.0  0.94  1.0

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