data_ScBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc1 Br1 Cl2'
_cell_volume   104.63
_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  0.64  1.0
  Br  Br0  1  0.5  0.0  0.6  1.0
  Cl  Cl1  1  0.0  0.0  0.02  1.0
  Cl  Cl2  1  0.5  0.0  0.56  1.0

data_ScBrCl2
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.64
_cell_length_b   7.93
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   93.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc1 Br1 Cl2'
_cell_volume   104.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.36  0.0  1.0
  Br  Br1  1  0.5  0.4  0.0  1.0
  Cl  Cl2  1  0.0  0.98  0.0  1.0
  Cl  Cl3  1  0.5  0.44  0.0  1.0

Sc Br Cl Cl