data_NaSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   6.26
_cell_angle_alpha   109.68
_cell_angle_beta   109.68
_cell_angle_gamma   32.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Br
_chemical_formula_sum   'Na1 Sc2 Br1'
_cell_volume   112.15
_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  0.97  0.0  0.22  1.0
  Sc  Sc2  1  0.09  0.0  0.58  1.0
  Sc  Sc3  1  0.38  0.0  0.36  1.0
  Br  Br0  1  0.51  0.0  0.63  1.0

data_NaSc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.99
_cell_length_c   6.26
_cell_angle_alpha   109.68
_cell_angle_beta   90.0
_cell_angle_gamma   106.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Br
_chemical_formula_sum   'Na1 Sc2 Br1'
_cell_volume   112.15
_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  0.03  0.78  1.0
  Sc  Sc1  1  0.0  0.62  0.64  1.0
  Sc  Sc2  1  0.0  0.91  0.42  1.0
  Br  Br3  1  0.0  0.49  0.37  1.0

Na Sc Sc Br