data_CaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.2
_cell_length_b   10.2
_cell_length_c   10.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBr2
_chemical_formula_sum   'Ca8 Br16'
_cell_volume   750.41
_cell_formula_units_Z   8
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
  Ca  Ca16  1  0.07  0.07  0.36  1.0
  Ca  Ca17  1  0.36  0.36  0.36  1.0
  Ca  Ca18  1  0.07  0.36  0.07  1.0
  Ca  Ca19  1  0.36  0.07  0.07  1.0
  Ca  Ca20  1  0.96  0.96  0.67  1.0
  Ca  Ca21  1  0.67  0.67  0.67  1.0
  Ca  Ca22  1  0.96  0.67  0.96  1.0
  Ca  Ca23  1  0.67  0.96  0.96  1.0
  Br  Br0  1  0.8  0.41  0.41  1.0
  Br  Br1  1  0.41  0.8  0.41  1.0
  Br  Br2  1  0.8  0.8  0.8  1.0
  Br  Br3  1  0.41  0.41  0.8  1.0
  Br  Br4  1  0.82  0.82  0.9  1.0
  Br  Br5  1  0.74  0.82  0.82  1.0
  Br  Br6  1  0.82  0.74  0.82  1.0
  Br  Br7  1  0.82  0.9  0.82  1.0
  Br  Br8  1  0.9  0.82  0.82  1.0
  Br  Br9  1  0.82  0.82  0.74  1.0
  Br  Br10  1  0.21  0.21  0.13  1.0
  Br  Br11  1  0.3  0.21  0.21  1.0
  Br  Br12  1  0.21  0.3  0.21  1.0
  Br  Br13  1  0.21  0.13  0.21  1.0
  Br  Br14  1  0.13  0.21  0.21  1.0
  Br  Br15  1  0.21  0.21  0.3  1.0

data_CaBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.2
_cell_length_b   10.2
_cell_length_c   24.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBr2
_chemical_formula_sum   'Ca24 Br48'
_cell_volume   2251.22
_cell_formula_units_Z   24
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
  Ca  Ca0  9  0.1  0.19  0.84  1.0
  Ca  Ca1  9  0.19  0.1  0.13  1.0
  Ca  Ca2  3  0.0  0.0  0.33  1.0
  Ca  Ca3  3  0.0  0.0  0.64  1.0
  Br  Br4  9  0.03  0.06  0.15  1.0
  Br  Br5  9  0.03  0.06  0.76  1.0
  Br  Br6  9  0.06  0.03  0.82  1.0
  Br  Br7  9  0.06  0.03  0.21  1.0
  Br  Br8  9  0.07  0.54  0.13  1.0
  Br  Br9  3  0.0  0.0  0.2  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br