data_ScTlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   137.84
_cell_angle_beta   136.36
_cell_angle_gamma   62.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlGa2
_chemical_formula_sum   'Sc1 Tl1 Ga2'
_cell_volume   81.91
_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  0.94  1.0
  Tl  Tl3  1  0.03  0.0  0.4  1.0
  Ga  Ga0  1  0.0  0.0  0.48  1.0
  Ga  Ga1  1  0.0  0.09  0.48  1.0

data_ScTlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.19
_cell_length_c   5.64
_cell_angle_alpha   111.82
_cell_angle_beta   111.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlGa2
_chemical_formula_sum   'Sc1 Tl1 Ga2'
_cell_volume   81.91
_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  0.06  0.06  0.06  1.0
  Tl  Tl1  1  0.63  0.6  0.63  1.0
  Ga  Ga2  1  0.52  0.52  0.52  1.0
  Ga  Ga3  1  0.52  0.62  0.62  1.0

Sc Tl Ga Ga
Sc Tl Ga Ga 0 3 o o o 0 3 o o + 0 2 o o o 0 2 o o + 0 1 o o + 1 3 o o o 1 2 o o o 2 3 o o o 