data_Sc2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BrCl
_chemical_formula_sum   'Sc2 Br1 Cl1'
_cell_volume   103.1
_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  0.93  0.0  0.08  1.0
  Sc  Sc3  1  0.0  0.0  0.13  1.0
  Br  Br0  1  0.93  0.0  0.27  1.0
  Cl  Cl1  1  0.0  0.0  0.75  1.0

data_Sc2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BrCl
_chemical_formula_sum   'Sc2 Br1 Cl1'
_cell_volume   103.1
_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  0.13  1.0
  Sc  Sc1  1  0.93  0.0  0.08  1.0
  Br  Br2  1  0.93  0.0  0.27  1.0
  Cl  Cl3  1  0.0  0.0  0.75  1.0

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