[CIF]
data_CaH4NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40566905
_cell_length_b   4.21946686
_cell_length_c   15.16864618
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH4NCl3
_chemical_formula_sum   'Ca4 H16 N4 Cl12'
_cell_volume   601.99667743
_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  1  7.83748179  3.16460014  8.50412963  1
  Ca  Ca1  1  1.56818726  1.05486671  6.66451654  1
  Ca  Ca2  1  3.13464726  3.16460014  14.24883963  1
  Ca  Ca3  1  6.27102179  1.05486671  0.91980654  1
  H  H4  1  3.61374274  0.22477500  10.54007963  1
  H  H5  1  5.79192631  2.33450843  4.62856654  1
  H  H6  1  8.31657726  1.88495843  12.21288963  1
  H  H7  1  1.08909179  3.99469185  2.95575654  1
  H  H8  1  5.79192631  3.99469185  4.62856654  1
  H  H9  1  3.61374274  1.88495843  10.54007963  1
  H  H10  1  1.08909179  2.33450843  2.95575654  1
  H  H11  1  8.31657726  0.22477500  12.21288963  1
  H  H12  1  4.37359274  3.16460014  4.24667963  1
  H  H13  1  5.03207631  1.05486671  10.92196654  1
  H  H14  1  9.07642726  3.16460014  3.33764346  1
  H  H15  1  0.32924179  1.05486671  11.83100272  1
  H  H16  1  4.89467179  3.16460014  5.84186963  1
  H  H17  1  4.51099726  1.05486671  9.32677654  1
  H  H18  1  0.19183726  3.16460014  1.74245346  1
  H  H19  1  9.21383179  1.05486671  13.42619272  1
  N  N20  1  8.90172179  1.05486671  12.44006963  1
  N  N21  1  0.50394726  3.16460014  2.72857654  1
  N  N22  1  4.19888726  1.05486671  10.31289963  1
  N  N23  1  5.20678179  3.16460014  4.85574654  1
  Cl  Cl24  1  6.90779179  3.16460014  11.03080963  1
  Cl  Cl25  1  2.49787726  1.05486671  4.13783654  1
  Cl  Cl26  1  2.20495726  3.16460014  11.72215963  1
  Cl  Cl27  1  7.20071179  1.05486671  3.44648654  1
  Cl  Cl28  1  6.26574179  1.05486671  7.65953963  1
  Cl  Cl29  1  3.13992726  3.16460014  7.50910654  1
  Cl  Cl30  1  1.56290726  1.05486671  15.09342963  1
  Cl  Cl31  1  7.84276179  3.16460014  0.07521654  1
  Cl  Cl32  1  9.20984179  3.16460014  6.08291963  1
  Cl  Cl33  1  0.19582726  1.05486671  9.08572654  1
  Cl  Cl34  1  4.50700726  3.16460014  1.50140346  1
  Cl  Cl35  1  4.89866179  1.05486671  13.66724272  1
[/CIF]
