data_[Ca4H8C4Cl4O12]
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
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8675]
_cell_length_b [7.4103]
_cell_length_c [7.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH2CClO3]
_chemical_formula_sum '[Ca4 H8 C4 Cl4 O12]'
_cell_volume [394.2966]
_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  0.1336  0.0000  0.3826  1.0
  H  H1  8  0.0926  0.2747  0.0340  1.0
  C  C2  4  0.0000  0.3948  0.5000  1.0
  Cl  Cl3  4  0.2353  0.0000  0.8671  1.0
  O  O4  8  0.1115  0.3182  0.4929  1.0
  O  O5  4  0.0000  0.1911  0.0000  1.0
]