data_Sc2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   35.2
_cell_angle_beta   35.2
_cell_angle_gamma   35.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SbBr
_chemical_formula_sum   'Sc2 Sb1 Br1'
_cell_volume   99.59
_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  Sc2  1  0.0  0.0  0.8  1.0
  Sc  Sc3  1  0.0  0.0  0.74  1.0
  Sb  Sb1  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sc2SbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   4.2
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2SbBr
_chemical_formula_sum   'Sc4 Sb2 Br2'
_cell_volume   199.18
_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  0.2  1.0
  Sc  Sc1  2  0.0  0.0  0.26  1.0
  Sb  Sb2  2  0.0  0.0  0.23  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Sc Sc Sb Br
Sc Sc Sb Br 0 2 o o o 0 3 o o + 1 2 o o o 2 3 o o + 