data_[Ce12P2Ir6]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4396]
_cell_length_b [4.0555]
_cell_length_c [11.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce6PIr3]
_chemical_formula_sum '[Ce12 P2 Ir6]'
_cell_volume [526.2534]
_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
[
  Ce  Ce0  2  0.0859  0.2500  0.8960  1.0
  Ce  Ce1  2  0.1204  0.7500  0.4630  1.0
  Ce  Ce2  2  0.1947  0.2500  0.2425  1.0
  Ce  Ce3  2  0.2592  0.2500  0.7317  1.0
  Ce  Ce4  2  0.3930  0.7500  0.0601  1.0
  Ce  Ce5  2  0.4747  0.7500  0.6136  1.0
  P  P6  2  0.0467  0.7500  0.6914  1.0
  Ir  Ir7  2  0.1510  0.7500  0.0771  1.0
  Ir  Ir8  2  0.3138  0.2500  0.5042  1.0
  Ir  Ir9  2  0.4387  0.7500  0.8358  1.0
]