data_CaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl
_chemical_formula_sum   'Ca2 Cl2'
_cell_volume   124.04
_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  1.0  0.15  0.76  1.0
  Ca  Ca1  1  0.0  0.31  0.27  1.0
  Cl  Cl2  1  1.0  0.15  0.55  1.0
  Cl  Cl3  1  0.0  0.31  0.06  1.0

data_CaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   6.92
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCl
_chemical_formula_sum   'Ca4 Cl4'
_cell_volume   248.09
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.16  0.0  0.76  1.0
  Ca  Ca1  2  0.31  0.0  0.27  1.0
  Cl  Cl2  2  0.16  0.0  0.55  1.0
  Cl  Cl3  2  0.31  0.0  0.06  1.0

Ca Ca Cl Cl