data_NaScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.58
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScBr2
_chemical_formula_sum   'Na1 Sc1 Br2'
_cell_volume   105.0
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.81  0.0  0.93  1.0
  Br  Br0  1  0.73  0.79  0.09  1.0
  Br  Br1  1  0.9  0.79  0.78  1.0

data_NaScBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.73
_cell_length_c   7.87
_cell_angle_alpha   90.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScBr2
_chemical_formula_sum   'Na1 Sc1 Br2'
_cell_volume   105.0
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.19  0.07  1.0
  Br  Br2  1  0.21  0.1  0.22  1.0
  Br  Br3  1  0.21  0.27  0.91  1.0

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