data_[Ce3Pr3As3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2492]
_cell_length_b [4.2492]
_cell_length_c [23.6819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CePrAsI]
_chemical_formula_sum '[Ce3 Pr3 As3 I3]'
_cell_volume [370.3094]
_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
[
  Ce  Ce0  3  0.0000  0.0000  0.0345  1.0
  Pr  Pr1  3  0.0000  0.0000  0.8369  1.0
  As  As2  3  0.0000  0.0000  0.4341  1.0
  I  I3  3  0.0000  0.0000  0.6039  1.0
]