data_YScTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   6.25
_cell_angle_alpha   102.13
_cell_angle_beta   102.13
_cell_angle_gamma   41.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScTl2
_chemical_formula_sum   'Y1 Sc1 Tl2'
_cell_volume   108.9
_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
  Y  Y3  1  0.19  0.0  0.04  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.42  0.0  0.68  1.0
  Tl  Tl2  1  0.97  0.0  0.41  1.0

data_YScTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.22
_cell_length_c   6.25
_cell_angle_alpha   102.13
_cell_angle_beta   90.0
_cell_angle_gamma   110.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScTl2
_chemical_formula_sum   'Y1 Sc1 Tl2'
_cell_volume   108.9
_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
  Y  Y0  1  0.0  0.81  0.96  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.03  0.59  1.0
  Tl  Tl3  1  0.0  0.58  0.32  1.0

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