data_SrScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScBr2
_chemical_formula_sum   'Sr1 Sc1 Br2'
_cell_volume   125.95
_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
  Sr  Sr3  1  0.86  0.86  0.04  1.0
  Sc  Sc2  1  0.0  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.76  1.0
  Br  Br1  1  0.86  0.86  0.86  1.0

data_SrScBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrScBr2
_chemical_formula_sum   'Sr2 Sc2 Br4'
_cell_volume   251.9
_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
  Sr  Sr0  2  0.36  0.5  0.04  1.0
  Sc  Sc1  2  0.0  0.0  0.13  1.0
  Br  Br2  2  0.0  0.0  0.76  1.0
  Br  Br3  2  0.36  0.5  0.86  1.0

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