data_ScBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.88
_cell_angle_alpha   107.45
_cell_angle_beta   107.45
_cell_angle_gamma   113.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc1 Br1 Cl2'
_cell_volume   92.67
_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
  Br  Br0  1  0.06  0.0  0.0  1.0
  Cl  Cl1  1  0.47  0.68  0.63  1.0
  Cl  Cl2  1  0.47  0.32  0.63  1.0

data_ScBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.17
_cell_length_c   5.56
_cell_angle_alpha   115.31
_cell_angle_beta   107.45
_cell_angle_gamma   96.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc1 Br1 Cl2'
_cell_volume   92.67
_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
  Br  Br1  1  0.0  0.0  0.06  1.0
  Cl  Cl2  1  0.31  0.68  0.15  1.0
  Cl  Cl3  1  0.95  0.32  0.8  1.0

Sc Br Cl Cl