data_ScFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   124.27
_cell_angle_beta   124.27
_cell_angle_gamma   82.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeBr2
_chemical_formula_sum   'Sc1 Fe1 Br2'
_cell_volume   80.77
_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  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.73  1.0
  Br  Br0  1  0.33  0.0  0.87  1.0
  Br  Br1  1  0.0  0.33  0.87  1.0

data_ScFeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   131.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFeBr2
_chemical_formula_sum   'Sc2 Fe2 Br4'
_cell_volume   161.55
_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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.73  1.0
  Br  Br2  4  0.34  0.34  0.54  1.0

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