data_[Pr12Ni4C2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7519]
_cell_length_b [3.8827]
_cell_length_c [8.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ni2CCl3]
_chemical_formula_sum '[Pr12 Ni4 C2 Cl6]'
_cell_volume [606.2609]
_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
[
  Pr  Pr0  4  0.0037  0.0000  0.2058  1.0
  Pr  Pr1  4  0.1476  0.5000  0.0997  1.0
  Pr  Pr2  4  0.1726  0.5000  0.5570  1.0
  Ni  Ni3  4  0.1651  0.0000  0.3330  1.0
  C  C4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1649  0.0000  0.8384  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]