data_[Ce18P3H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6088]
_cell_length_b [6.6088]
_cell_length_c [19.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce6PH8]
_chemical_formula_sum '[Ce18 P3 H24]'
_cell_volume [725.3457]
_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  18  0.0005  0.3445  0.9157  1.0
  P  P1  3  0.0000  0.0000  0.0000  1.0
  H  H2  18  0.0002  0.6801  0.8736  1.0
  H  H3  6  0.0000  0.0000  0.3335  1.0
]