data_SrHf2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Br
_chemical_formula_sum   'Sr1 Hf2 Br1'
_cell_volume   113.33
_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  0.7  0.7  0.09  1.0
  Hf  Hf1  1  0.7  0.7  0.31  1.0
  Hf  Hf2  1  0.0  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.15  1.0

data_SrHf2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrHf2Br
_chemical_formula_sum   'Sr2 Hf4 Br2'
_cell_volume   226.65
_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
  Sr  Sr0  2  0.2  0.5  0.09  1.0
  Hf  Hf1  2  0.0  0.0  0.14  1.0
  Hf  Hf2  2  0.2  0.5  0.31  1.0
  Br  Br3  2  0.0  0.0  0.15  1.0

Sr Hf Hf Br
Sr Hf Hf Br 0 3 + + o 0 2 + + o 0 1 o o o 1 3 + + o 1 2 + + o 2 3 o o o 