data_Ca5Cl24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21
_cell_length_b   11.21
_cell_length_c   11.21
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cl24
_chemical_formula_sum   'Ca5 Cl24'
_cell_volume   1083.39
_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
  Ca  Ca0  1  0.53  0.47  0.53  1.0
  Ca  Ca1  1  0.47  0.53  0.53  1.0
  Ca  Ca2  1  0.53  0.53  0.47  1.0
  Ca  Ca3  1  0.94  0.94  0.94  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Cl  Cl5  1  0.74  0.26  0.16  1.0
  Cl  Cl6  1  0.26  0.74  0.16  1.0
  Cl  Cl7  1  0.74  0.74  0.78  1.0
  Cl  Cl8  1  0.73  0.73  0.31  1.0
  Cl  Cl9  1  0.74  0.78  0.74  1.0
  Cl  Cl10  1  0.73  0.31  0.73  1.0
  Cl  Cl11  1  0.26  0.16  0.74  1.0
  Cl  Cl12  1  0.74  0.16  0.26  1.0
  Cl  Cl13  1  0.16  0.26  0.74  1.0
  Cl  Cl14  1  0.16  0.74  0.26  1.0
  Cl  Cl15  1  0.31  0.73  0.73  1.0
  Cl  Cl16  1  0.78  0.74  0.74  1.0
  Cl  Cl17  1  0.32  0.68  0.47  1.0
  Cl  Cl18  1  0.68  0.32  0.47  1.0
  Cl  Cl19  1  0.79  0.79  1.0  1.0
  Cl  Cl20  1  0.68  0.68  0.47  1.0
  Cl  Cl21  1  0.79  1.0  0.79  1.0
  Cl  Cl22  1  0.68  0.47  0.68  1.0
  Cl  Cl23  1  0.68  0.47  0.32  1.0
  Cl  Cl24  1  0.32  0.47  0.68  1.0
  Cl  Cl25  1  0.47  0.68  0.32  1.0
  Cl  Cl26  1  0.47  0.32  0.68  1.0
  Cl  Cl27  1  0.47  0.68  0.68  1.0
  Cl  Cl28  1  1.0  0.79  0.79  1.0

data_Ca5Cl24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   18.3
_cell_length_b   18.3
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca5Cl24
_chemical_formula_sum   'Ca15 Cl72'
_cell_volume   3250.17
_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+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  0.02  0.98  0.51  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.94  1.0
  Cl  Cl3  18  0.02  0.46  0.72  1.0
  Cl  Cl4  18  0.16  0.48  0.16  1.0
  Cl  Cl5  9  0.03  0.01  0.75  1.0
  Cl  Cl6  9  0.05  0.52  0.26  1.0
  Cl  Cl7  9  0.07  0.14  0.61  1.0
  Cl  Cl8  9  0.14  0.07  0.86  1.0

Ca Ca Ca Ca Ca Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl