data_[Y12C4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2902]
_cell_length_b [10.8953]
_cell_length_c [7.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6C2NCl3]
_chemical_formula_sum '[Y12 C4 N2 Cl6]'
_cell_volume [464.0337]
_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
[
  Y  Y0  8  0.2280  0.1659  0.1863  1.0
  Y  Y1  4  0.2303  0.5000  0.1863  1.0
  C  C2  4  0.0000  0.3334  0.0000  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1676  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]