data_CaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   9.58
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBr4
_chemical_formula_sum   'Ca4 Br16'
_cell_volume   677.61
_cell_formula_units_Z   4
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  0.75  0.75  0.75  1.0
  Ca  Ca17  1  0.21  0.79  0.79  1.0
  Ca  Ca18  1  0.79  0.21  0.79  1.0
  Ca  Ca19  1  0.79  0.79  0.21  1.0
  Br  Br0  1  0.33  0.33  0.33  1.0
  Br  Br1  1  0.8  0.2  0.2  1.0
  Br  Br2  1  0.2  0.8  0.2  1.0
  Br  Br3  1  0.2  0.2  0.8  1.0
  Br  Br4  1  0.0  0.0  0.87  1.0
  Br  Br5  1  0.0  0.0  0.2  1.0
  Br  Br6  1  0.0  0.87  0.0  1.0
  Br  Br7  1  0.0  0.2  0.0  1.0
  Br  Br8  1  0.87  0.0  0.0  1.0
  Br  Br9  1  0.2  0.0  0.0  1.0
  Br  Br10  1  0.53  0.0  0.77  1.0
  Br  Br11  1  0.0  0.53  0.77  1.0
  Br  Br12  1  0.0  0.77  0.53  1.0
  Br  Br13  1  0.53  0.77  0.0  1.0
  Br  Br14  1  0.77  0.53  0.0  1.0
  Br  Br15  1  0.77  0.0  0.53  1.0

data_CaBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.65
_cell_length_b   15.65
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBr4
_chemical_formula_sum   'Ca12 Br48'
_cell_volume   2032.84
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  0.19  0.81  0.6  1.0
  Ca  Ca1  3  0.0  0.0  0.75  1.0
  Br  Br2  18  -0.0  0.23  0.77  1.0
  Br  Br3  9  0.04  0.09  0.96  1.0
  Br  Br4  9  0.06  0.53  0.73  1.0
  Br  Br5  9  0.13  0.07  0.07  1.0
  Br  Br6  3  0.0  0.0  0.33  1.0

Ca Ca Ca Ca Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Ca Ca Ca Ca Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 12 o + + 0 8 + + o 0 10 + o + 1 16 o o o 1 15 o o o 1 13 o + + 2 14 o o o 2 19 o o o 2 11 + o + 3 17 o o o 3 18 o o o 3 9 + + o 4 11 o o o 4 9 o o o 4 13 o o o 5 14 o o - 5 17 o - o 5 9 + o o 5 12 o o o 5 11 + o o 6 15 o o - 6 18 - o o 6 9 o + o 6 13 o + o 6 10 o o o 7 19 - o o 7 8 o o o 7 11 o o + 7 16 o - o 7 13 o o + 8 12 - o + 8 11 o o + 8 10 o - + 8 13 o o + 9 12 - o o 9 10 o - o 10 12 - + o 10 13 o + o 11 12 - o o 