data_ScGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   4.44
_cell_angle_alpha   97.42
_cell_angle_beta   97.42
_cell_angle_gamma   32.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Br
_chemical_formula_sum   'Sc1 Ga2 Br1'
_cell_volume   84.96
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.55  0.0  0.38  1.0
  Ga  Ga2  1  0.38  0.0  0.02  1.0
  Br  Br0  1  0.46  0.0  0.2  1.0

data_ScGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.44
_cell_length_c   6.0
_cell_angle_alpha   97.42
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Br
_chemical_formula_sum   'Sc1 Ga2 Br1'
_cell_volume   84.96
_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  0.0  0.02  0.38  1.0
  Ga  Ga2  1  0.0  0.38  0.55  1.0
  Br  Br3  1  0.0  0.2  0.46  1.0

Sc Ga Ga Br
Sc Ga Ga Br 0 2 o o o 1 3 o o o 2 3 o o o 