data_ScGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   152.17
_cell_angle_beta   139.8
_cell_angle_gamma   49.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc1 Ga1 Br2'
_cell_volume   115.65
_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  0.0  0.0  0.61  1.0
  Br  Br0  1  0.75  0.0  0.08  1.0
  Br  Br1  1  0.0  0.5  0.53  1.0

data_ScGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.0
_cell_length_c   7.28
_cell_angle_alpha   110.1
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc1 Ga1 Br2'
_cell_volume   115.65
_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  0.61  0.61  1.0
  Br  Br2  1  0.0  0.08  0.33  1.0
  Br  Br3  1  0.5  0.03  0.03  1.0

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