data_Sc2TlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlGa
_chemical_formula_sum   'Sc2 Tl1 Ga1'
_cell_volume   93.29
_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  0.84  0.0  0.13  1.0
  Sc  Sc2  1  0.0  0.0  0.13  1.0
  Tl  Tl3  1  0.84  0.0  0.61  1.0
  Ga  Ga0  1  0.0  0.0  0.33  1.0

data_Sc2TlGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlGa
_chemical_formula_sum   'Sc2 Tl1 Ga1'
_cell_volume   93.29
_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  0.13  1.0
  Sc  Sc1  1  0.84  0.0  0.13  1.0
  Tl  Tl2  1  0.84  0.0  0.61  1.0
  Ga  Ga3  1  0.0  0.0  0.33  1.0

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