data_ScGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.64
_cell_angle_alpha   108.27
_cell_angle_beta   108.27
_cell_angle_gamma   106.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc1 Ga1 Br2'
_cell_volume   98.4
_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  Ga2  1  0.44  0.0  0.0  1.0
  Br  Br0  1  0.77  0.3  0.55  1.0
  Br  Br1  1  0.77  0.7  0.55  1.0

data_ScGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   106.48
_cell_angle_beta   108.27
_cell_angle_gamma   108.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc1 Ga1 Br2'
_cell_volume   98.4
_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  0.44  0.0  1.0
  Br  Br2  1  0.55  0.77  0.3  1.0
  Br  Br3  1  0.55  0.77  0.7  1.0

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