data_Na2ScBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   150.88
_cell_angle_beta   133.86
_cell_angle_gamma   55.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScBr
_chemical_formula_sum   'Na2 Sc1 Br1'
_cell_volume   107.55
_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  Na1  1  0.7  0.0  0.33  1.0
  Na  Na2  1  0.0  0.65  0.65  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.98  1.0

data_Na2ScBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.3
_cell_length_c   6.76
_cell_angle_alpha   113.07
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScBr
_chemical_formula_sum   'Na2 Sc1 Br1'
_cell_volume   107.55
_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  0.35  0.99  0.99  1.0
  Na  Na1  1  0.37  0.67  0.37  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.02  0.02  0.02  1.0

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