data_Sr3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   13.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Br2
_chemical_formula_sum   'Sr3 Br2'
_cell_volume   233.18
_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  Sr2  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.23  0.29  0.41  1.0
  Sr  Sr4  1  0.0  0.57  0.18  1.0
  Br  Br0  1  0.23  0.29  0.68  1.0
  Br  Br1  1  0.0  0.57  0.9  1.0

data_Sr3Br2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   13.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Br2
_chemical_formula_sum   'Sr3 Br2'
_cell_volume   233.18
_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  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.0  0.57  0.18  1.0
  Sr  Sr2  1  0.23  0.29  0.41  1.0
  Br  Br3  1  0.0  0.57  0.9  1.0
  Br  Br4  1  0.23  0.29  0.68  1.0

Sr Sr Sr Br Br
Sr Sr Sr Br Br 0 4 o - - 0 2 o - o 0 2 o o o 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 4 o o - 3 3 + + o 3 3 o + o 3 3 + o o 3 4 o o o 3 4 o - o 3 4 + o o 