data_[Pr6Cu3Cl3]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0824]
_cell_length_b [4.0824]
_cell_length_c [22.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Pr2CuCl]
_chemical_formula_sum '[Pr6 Cu3 Cl3]'
_cell_volume [325.3708]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0747  1
  Pr  Pr1  3  0.0000  0.0000  0.2592  1
  Cu  Cu2  3  0.0000  0.0000  0.6675  1
  Cl  Cl3  3  0.0000  0.0000  0.4986  1
]