data_Sc2TlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   138.36
_cell_angle_beta   138.36
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlGa
_chemical_formula_sum   'Sc2 Tl1 Ga1'
_cell_volume   87.81
_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  0.08  0.53  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.08  0.0  0.53  1.0
  Ga  Ga0  1  0.0  0.0  0.06  1.0

data_Sc2TlGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.86
_cell_angle_alpha   110.82
_cell_angle_beta   110.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlGa
_chemical_formula_sum   'Sc2 Tl1 Ga1'
_cell_volume   87.81
_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
  Sc  Sc1  1  0.45  0.53  0.45  1.0
  Tl  Tl2  1  0.53  0.45  0.45  1.0
  Ga  Ga3  1  0.06  0.06  0.06  1.0

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