data_Sr3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.6
_cell_length_b   14.6
_cell_length_c   14.6
_cell_angle_alpha   159.39
_cell_angle_beta   159.39
_cell_angle_gamma   29.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Br
_chemical_formula_sum   'Sr6 Br2'
_cell_volume   385.66
_cell_formula_units_Z   2
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  0.61  0.0  1.0
  Sr  Sr3  1  0.61  0.0  0.0  1.0
  Sr  Sr4  1  0.0  0.61  0.06  1.0
  Sr  Sr5  1  0.61  0.0  0.06  1.0
  Sr  Sr6  1  0.0  0.0  0.52  1.0
  Sr  Sr7  1  0.0  0.0  0.74  1.0
  Br  Br0  1  0.0  0.0  0.54  1.0
  Br  Br1  1  0.0  0.0  0.72  1.0

data_Sr3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   14.6
_cell_angle_alpha   90.0
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr3Br
_chemical_formula_sum   'Sr12 Br4'
_cell_volume   771.32
_cell_formula_units_Z   4
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  4  0.31  0.31  0.61  1.0
  Sr  Sr1  4  0.31  0.69  0.55  1.0
  Sr  Sr2  2  0.0  0.0  0.26  1.0
  Sr  Sr3  2  0.0  0.0  0.48  1.0
  Br  Br4  2  0.0  0.0  0.28  1.0
  Br  Br5  2  0.0  0.0  0.46  1.0

Sr Sr Sr Sr Sr Sr Br Br