data_SrFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   127.6
_cell_angle_beta   118.15
_cell_angle_gamma   85.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeBr2
_chemical_formula_sum   'Sr1 Fe1 Br2'
_cell_volume   110.95
_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
  Sr  Sr3  1  0.0  0.0  0.04  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.43  0.0  0.95  1.0
  Br  Br1  1  0.0  0.83  0.1  1.0

data_SrFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   61.85
_cell_angle_beta   63.8
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeBr2
_chemical_formula_sum   'Sr1 Fe1 Br2'
_cell_volume   110.95
_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
  Sr  Sr0  1  0.04  -0.0  0.96  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.1  0.0  0.73  1.0
  Br  Br3  1  0.52  0.43  0.05  1.0

Sr Fe Br Br
Sr Fe Br Br 0 1 o o o 0 2 o o - 0 2 - o - 0 3 o - o 1 2 o o - 1 2 - o - 1 3 o - o 2 3 + - + 