data_[Ca2H8N2Cl6]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.1110]
_cell_length_b [10.2876]
_cell_length_c [7.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaH4NCl3]
_chemical_formula_sum '[Ca2 H8 N2 Cl6]'
_cell_volume [299.3407]
_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  0.0388  0.2410  0.9930  1
  H  H1  2  0.0354  0.0466  0.4079  1
  H  H2  2  0.1584  0.9679  0.6186  1
  H  H3  2  0.3558  0.9372  0.4427  1
  H  H4  2  0.4021  0.0817  0.5605  1
  N  N5  2  0.2389  0.0069  0.5064  1
  Cl  Cl6  2  0.0661  0.4888  0.1325  1
  Cl  Cl7  2  0.3485  0.6870  0.7572  1
  Cl  Cl8  2  0.4263  0.2933  0.7364  1
]