data_Ca2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cl
_chemical_formula_sum   'Ca8 Cl4'
_cell_volume   633.95
_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  Ca0  1  0.0  0.0  0.62  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.89  0.38  0.94  1.0
  Ca  Ca3  1  0.83  0.06  0.31  1.0
  Ca  Ca4  1  0.11  0.38  0.94  1.0
  Ca  Ca5  1  0.0  0.11  0.94  1.0
  Ca  Ca6  1  0.72  0.33  0.31  1.0
  Ca  Ca7  1  0.61  0.06  0.31  1.0
  Cl  Cl8  1  0.72  0.15  0.04  1.0
  Cl  Cl9  1  0.0  0.29  0.66  1.0
  Cl  Cl10  1  0.0  0.29  0.21  1.0
  Cl  Cl11  1  0.72  0.15  0.58  1.0

data_Ca2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cl
_chemical_formula_sum   'Ca8 Cl4'
_cell_volume   633.95
_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  Ca0  1  -0.0  0.11  0.94  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.62  1.0
  Ca  Ca3  1  0.11  0.38  0.94  1.0
  Ca  Ca4  1  0.61  0.06  0.31  1.0
  Ca  Ca5  1  0.72  0.33  0.31  1.0
  Ca  Ca6  1  0.83  0.06  0.31  1.0
  Ca  Ca7  1  0.89  0.38  0.94  1.0
  Cl  Cl8  1  -0.0  0.29  0.21  1.0
  Cl  Cl9  1  -0.0  0.29  0.66  1.0
  Cl  Cl10  1  0.72  0.15  0.04  1.0
  Cl  Cl11  1  0.72  0.15  0.58  1.0

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