data_[Ca2H12S4N4]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9844]
_cell_length_b [5.1460]
_cell_length_c [7.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH6(SN)2]
_chemical_formula_sum '[Ca2 H12 S4 N4]'
_cell_volume [364.8410]
_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  0.0000  0.5000  0.5000  1.0
  H  H1  8  0.1952  0.1654  0.1523  1.0
  H  H2  4  0.1751  0.0000  0.3149  1.0
  S  S3  4  0.0202  0.0000  0.6572  1.0
  N  N4  4  0.2290  0.0000  0.2510  1.0
]