data_ScTlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65
_cell_length_b   9.65
_cell_length_c   9.65
_cell_angle_alpha   19.84
_cell_angle_beta   19.84
_cell_angle_gamma   19.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlGa2
_chemical_formula_sum   'Sc1 Tl1 Ga2'
_cell_volume   90.59
_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  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.19  1.0
  Ga  Ga0  1  0.0  0.0  0.27  1.0
  Ga  Ga1  1  0.0  0.0  0.11  1.0

data_ScTlGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.33
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTlGa2
_chemical_formula_sum   'Sc2 Tl2 Ga4'
_cell_volume   181.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.81  1.0
  Ga  Ga2  2  0.0  0.0  0.73  1.0
  Ga  Ga3  2  0.0  0.0  0.89  1.0

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