data_[Ca8H4Cl12]
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 [C2/m]
_cell_length_a [15.1513]
_cell_length_b [4.2066]
_cell_length_c [10.1738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2HCl3]
_chemical_formula_sum '[Ca8 H4 Cl12]'
_cell_volume [590.8599]
_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  4  0.1031  0.5000  0.4390  1.0
  Ca  Ca1  4  0.1424  0.0000  0.8203  1.0
  H  H2  4  0.0676  0.5000  0.6422  1.0
  Cl  Cl3  4  0.0515  0.0000  0.2509  1.0
  Cl  Cl4  4  0.1571  0.5000  0.9992  1.0
  Cl  Cl5  4  0.2176  0.0000  0.6142  1.0
]