# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17879380
_cell_length_b   6.31136079
_cell_length_c   6.46567372
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl2
_chemical_formula_sum   'Ca2 Cl4'
_cell_volume   170.52487267
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  -0.00000000  0.00000000  1.0
  Cl  Cl2  1  0.50000000  0.78189359  0.17534073  1.0
  Cl  Cl3  1  0.50000000  0.21810641  0.82465927  1.0
  Cl  Cl4  1  -0.00000000  0.71810641  0.67534073  1.0
  Cl  Cl5  1  0.00000000  0.28189359  0.32465927  1.0