data_BaSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   19.8
_cell_angle_beta   19.8
_cell_angle_gamma   19.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Br
_chemical_formula_sum   'Ba1 Sc2 Br1'
_cell_volume   115.54
_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
  Ba  Ba0  1  0.0  0.0  0.41  1.0
  Sc  Sc2  1  0.0  0.0  0.66  1.0
  Sc  Sc3  1  0.0  0.0  0.15  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaSc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   3.6
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Br
_chemical_formula_sum   'Ba2 Sc4 Br2'
_cell_volume   231.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.59  1.0
  Sc  Sc1  2  0.0  0.0  0.34  1.0
  Sc  Sc2  2  0.0  0.0  0.85  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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