data_ScTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.06
_cell_angle_alpha   104.37
_cell_angle_beta   104.37
_cell_angle_gamma   40.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ir
_chemical_formula_sum   'Sc1 Tl2 Ir1'
_cell_volume   84.58
_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  0.31  0.0  0.58  1.0
  Tl  Tl3  1  0.01  0.0  0.3  1.0
  Ir  Ir0  1  0.16  0.0  0.44  1.0

data_ScTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.06
_cell_length_c   5.15
_cell_angle_alpha   104.37
_cell_angle_beta   110.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ir
_chemical_formula_sum   'Sc1 Tl2 Ir1'
_cell_volume   84.58
_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  0.3  0.01  1.0
  Tl  Tl2  1  0.0  0.58  0.31  1.0
  Ir  Ir3  1  0.0  0.44  0.16  1.0

Sc Tl Tl Ir
Sc Tl Tl Ir 0 2 o o o 1 3 o o o 2 3 o o o 