data_Sr2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   121.71
_cell_angle_beta   121.71
_cell_angle_gamma   87.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BBr
_chemical_formula_sum   'Sr2 B1 Br1'
_cell_volume   106.74
_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  0.62  0.95  1.0
  Sr  Sr3  1  0.62  0.0  0.95  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.9  1.0

data_Sr2BBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   133.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2BBr
_chemical_formula_sum   'Sr4 B2 Br2'
_cell_volume   213.47
_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  4  0.19  0.19  0.33  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.9  1.0

Sr Sr B Br