data_ScAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41
_cell_length_b   9.41
_cell_length_c   9.41
_cell_angle_alpha   21.94
_cell_angle_beta   21.94
_cell_angle_gamma   21.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsBr2
_chemical_formula_sum   'Sc1 As1 Br2'
_cell_volume   101.81
_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  0.85  1.0
  As  As0  1  0.0  0.0  0.58  1.0
  Br  Br1  1  0.0  0.0  0.11  1.0
  Br  Br2  1  0.0  0.0  0.28  1.0

data_ScAsBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   3.58
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   102.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAsBr2
_chemical_formula_sum   'Sc2 As2 Br4'
_cell_volume   203.61
_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  0.15  1.0
  As  As1  2  0.0  0.0  0.42  1.0
  Br  Br2  2  -0.0  0.0  0.89  1.0
  Br  Br3  2  0.0  0.0  0.72  1.0

Sc As Br Br