data_ScTl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   135.82
_cell_angle_beta   135.82
_cell_angle_gamma   64.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ga
_chemical_formula_sum   'Sc1 Tl2 Ga1'
_cell_volume   93.31
_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  0.18  0.0  0.45  1.0
  Tl  Tl3  1  0.0  0.0  0.91  1.0
  Ga  Ga0  1  0.0  0.18  0.45  1.0

data_ScTl2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.8
_cell_angle_alpha   112.09
_cell_angle_beta   112.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ga
_chemical_formula_sum   'Sc1 Tl2 Ga1'
_cell_volume   93.31
_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  0.45  0.27  0.27  1.0
  Tl  Tl2  1  0.91  0.91  0.91  1.0
  Ga  Ga3  1  0.27  0.45  0.27  1.0

Sc Tl Tl Ga