data_Sc2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.65
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeBr
_chemical_formula_sum   'Sc2 Fe1 Br1'
_cell_volume   71.96
_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  0.0  1.0
  Sc  Sc3  1  0.0  0.32  0.43  1.0
  Fe  Fe1  1  0.59  0.0  0.43  1.0
  Br  Br0  1  0.59  0.32  0.0  1.0

data_Sc2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.65
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeBr
_chemical_formula_sum   'Sc2 Fe1 Br1'
_cell_volume   71.96
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.32  0.43  1.0
  Fe  Fe2  1  0.59  0.0  0.43  1.0
  Br  Br3  1  0.59  0.32  -0.0  1.0

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