data_SrCaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaBr2
_chemical_formula_sum   'Sr1 Ca1 Br2'
_cell_volume   144.96
_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  0.08  0.08  0.08  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.17  0.17  0.17  1.0
  Br  Br1  1  0.25  0.25  0.25  1.0

data_SrCaBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   14.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCaBr2
_chemical_formula_sum   'Sr3 Ca3 Br6'
_cell_volume   434.87
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.92  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.75  1.0
  Br  Br3  3  0.0  0.0  0.83  1.0

Sr Ca Br Br
SrCaBr2 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted linear geometry to one Ca(1) and one Br(1) atom. The Sr(1)-Ca(1) bond length is 1.22 Å. The Sr(1)-Br(1) bond length is 1.22 Å. Ca(1) is bonded to one Sr(1) and three equivalent Br(2) atoms to form corner-sharing CaSrBr3 tetrahedra. All Ca(1)-Br(2) bond lengths are 3.59 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Sr(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.22 Å. In the second Br site, Br(2) is bonded to three equivalent Ca(1) and one Br(1) atom to form corner-sharing BrCa3Br tetrahedra.