data_[Cu2C4S4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  C  2.5500  0.7000  0.3000
  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 [10.0214]
_cell_length_b [8.1502]
_cell_length_c [5.9587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuC2(SN3)2]
_chemical_formula_sum '[Cu2 C4 S4 N12]'
_cell_volume [401.2006]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.0000  1
  C  C1  4  0.2190  0.5000  0.0633  1
  S  S2  4  0.2256  0.5000  0.7915  1
  N  N3  8  0.0235  0.1632  0.2564  1
  N  N4  4  0.2078  0.5000  0.2502  1
]