data_ScIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Br
_chemical_formula_sum   'Sc1 In2 Br1'
_cell_volume   105.9
_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
  Sc  Sc3  1  0.0  0.0  0.81  1.0
  In  In1  1  0.0  0.0  0.28  1.0
  In  In2  1  0.67  0.67  0.71  1.0
  Br  Br0  1  0.67  0.67  0.41  1.0

data_ScIn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIn2Br
_chemical_formula_sum   'Sc2 In4 Br2'
_cell_volume   211.8
_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
  Sc  Sc0  2  0.0  0.0  0.81  1.0
  In  In1  2  0.0  0.0  0.28  1.0
  In  In2  2  0.17  0.5  0.71  1.0
  Br  Br3  2  0.17  0.5  0.41  1.0

Sc In In Br
Sc In In Br 0 2 - - o 1 3 - - o 