data_[Ca2H4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.0501]
_cell_length_b [6.6588]
_cell_length_c [8.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca(HCl)2]
_chemical_formula_sum '[Ca2 H4 Cl4]'
_cell_volume [232.4406]
_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  2  0.3233  0.9440  0.6866  1
  H  H1  2  0.3523  0.2755  0.8610  1
  H  H2  2  0.4702  0.2996  0.8054  1
  Cl  Cl3  2  0.1100  0.3147  0.1417  1
  Cl  Cl4  2  0.2364  0.6514  0.4655  1
]