data_[Pr6Cu6P6Cl6]
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
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0777]
_cell_length_b [4.0777]
_cell_length_c [39.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrCuPCl]
_chemical_formula_sum '[Pr6 Cu6 P6 Cl6]'
_cell_volume [570.2086]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4210  1.0
  Cu  Cu1  6  0.0000  0.0000  0.1895  1.0
  P  P2  6  0.0000  0.0000  0.1287  1.0
  Cl  Cl3  6  0.0000  0.0000  0.2895  1.0
]