data_NaScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   8.2
_cell_angle_alpha   101.68
_cell_angle_beta   101.68
_cell_angle_gamma   59.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScBr2
_chemical_formula_sum   'Na1 Sc1 Br2'
_cell_volume   94.24
_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  0.27  0.0  0.99  1.0
  Br  Br0  1  0.41  0.0  0.11  1.0
  Br  Br1  1  0.13  0.0  0.86  1.0

data_NaScBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.71
_cell_length_c   8.2
_cell_angle_alpha   101.68
_cell_angle_beta   90.0
_cell_angle_gamma   119.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScBr2
_chemical_formula_sum   'Na1 Sc1 Br2'
_cell_volume   94.24
_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  0.73  0.01  1.0
  Br  Br2  1  0.0  0.59  0.89  1.0
  Br  Br3  1  0.0  0.87  0.14  1.0

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