data_ScTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   146.14
_cell_angle_beta   123.01
_cell_angle_gamma   67.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc1 Tl2 Ag1'
_cell_volume   95.53
_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  0.0  0.82  0.37  1.0
  Tl  Tl3  1  0.72  0.0  0.54  1.0
  Ag  Ag0  1  0.0  0.0  0.91  1.0

data_ScTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.65
_cell_length_c   5.92
_cell_angle_alpha   118.5
_cell_angle_beta   106.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc1 Tl2 Ag1'
_cell_volume   95.53
_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  0.0  0.54  0.81  1.0
  Tl  Tl2  1  0.18  0.55  0.55  1.0
  Ag  Ag3  1  0.0  0.91  0.91  1.0

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