data_[Pr12Cu2Ni4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8860]
_cell_length_b [4.0807]
_cell_length_c [8.7649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6CuNi2Cl3]
_chemical_formula_sum '[Pr12 Cu2 Ni4 Cl6]'
_cell_volume [639.5980]
_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  0.0090  0.0000  0.2430  1.0
  Pr  Pr1  4  0.1607  0.5000  0.1034  1.0
  Pr  Pr2  4  0.1779  0.5000  0.5567  1.0
  Cu  Cu3  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni4  4  0.1646  0.0000  0.3275  1.0
  Cl  Cl5  4  0.1658  0.0000  0.8312  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]