data_Ca3Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cl5
_chemical_formula_sum   'Ca6 Cl10'
_cell_volume   400.43
_cell_formula_units_Z   2
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  0.42  0.74  0.43  1.0
  Ca  Ca1  1  0.59  0.18  0.81  1.0
  Ca  Ca2  1  0.41  0.18  0.43  1.0
  Ca  Ca3  1  0.16  0.0  0.43  1.0
  Ca  Ca4  1  0.83  0.0  0.81  1.0
  Ca  Ca5  1  0.58  0.74  0.81  1.0
  Cl  Cl6  1  1.0  0.31  0.62  1.0
  Cl  Cl7  1  0.0  0.62  0.0  1.0
  Cl  Cl8  1  0.0  0.62  0.62  1.0
  Cl  Cl9  1  1.0  0.31  0.0  1.0
  Cl  Cl10  1  0.05  0.12  0.43  1.0
  Cl  Cl11  1  0.96  0.81  0.81  1.0
  Cl  Cl12  1  0.04  0.81  0.43  1.0
  Cl  Cl13  1  0.91  0.0  0.43  1.0
  Cl  Cl14  1  0.08  0.0  0.81  1.0
  Cl  Cl15  1  0.95  0.12  0.81  1.0

data_Ca3Cl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.24
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cl5
_chemical_formula_sum   'Ca6 Cl10'
_cell_volume   400.43
_cell_formula_units_Z   2
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  0.43  0.16  0.0  1.0
  Ca  Ca1  1  0.43  0.41  0.18  1.0
  Ca  Ca2  1  0.43  0.42  0.74  1.0
  Ca  Ca3  1  0.81  0.58  0.74  1.0
  Ca  Ca4  1  0.81  0.59  0.18  1.0
  Ca  Ca5  1  0.81  0.83  0.0  1.0
  Cl  Cl6  1  -0.0  1.0  0.31  1.0
  Cl  Cl7  1  0.0  0.0  0.62  1.0
  Cl  Cl8  1  0.43  0.04  0.81  1.0
  Cl  Cl9  1  0.43  0.05  0.12  1.0
  Cl  Cl10  1  0.43  0.91  0.0  1.0
  Cl  Cl11  1  0.62  0.0  0.62  1.0
  Cl  Cl12  1  0.62  1.0  0.31  1.0
  Cl  Cl13  1  0.81  0.08  0.0  1.0
  Cl  Cl14  1  0.81  0.95  0.12  1.0
  Cl  Cl15  1  0.81  0.96  0.81  1.0

Ca Ca Ca Ca Ca Ca Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Ca Ca Ca Ca Ca Ca Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 8 o o o 0 6 - o o 0 3 o + o 0 2 o + o 0 12 o o o 0 13 o + o 0 5 o o o 1 14 o o o 1 2 o o o 1 15 o o o 1 4 o o o 1 5 o - o 1 8 + o o 1 6 o o o 1 7 + o + 1 9 o o + 2 3 o o o 3 12 o - o 3 10 o o o 4 15 o o o 4 5 o - o 6 8 + o o 6 10 + o o 6 15 o o o 7 11 - o - 7 9 - o o 8 12 o o o 8 11 - o o 9 15 o o - 10 13 - o o 11 14 + + o 