data_ScGa2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   141.04
_cell_angle_beta   139.79
_cell_angle_gamma   57.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Te
_chemical_formula_sum   'Sc1 Ga2 Te1'
_cell_volume   86.71
_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
  Ga  Ga0  1  0.0  0.06  0.69  1.0
  Ga  Ga1  1  1.0  0.0  0.58  1.0
  Te  Te3  1  0.0  0.0  0.26  1.0

data_ScGa2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.12
_cell_length_c   5.99
_cell_angle_alpha   110.11
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Te
_chemical_formula_sum   'Sc1 Ga2 Te1'
_cell_volume   86.71
_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
  Ga  Ga1  1  0.31  0.37  0.37  1.0
  Ga  Ga2  1  0.42  0.42  0.42  1.0
  Te  Te3  1  0.74  0.74  0.74  1.0

Sc Ga Ga Te
Sc Ga Ga Te 0 3 o o o 1 2 - o o 2 3 + o o 