data_ScTlAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.37
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlAg2
_chemical_formula_sum   'Sc1 Tl1 Ag2'
_cell_volume   83.44
_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  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.13  0.0  0.24  1.0
  Ag  Ag0  1  0.13  0.19  0.0  1.0
  Ag  Ag1  1  0.0  0.19  0.24  1.0

data_ScTlAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.37
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlAg2
_chemical_formula_sum   'Sc1 Tl1 Ag2'
_cell_volume   83.44
_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  0.13  0.0  0.24  1.0
  Ag  Ag2  1  0.0  0.19  0.24  1.0
  Ag  Ag3  1  0.13  0.19  -0.0  1.0

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