data_[La2P7Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.7408]
_cell_length_b [9.7408]
_cell_length_c [3.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [La2P7Ir12]
_chemical_formula_sum '[La2 P7 Ir12]'
_cell_volume [326.6178]
_cell_formula_units_Z [1]
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
[
  La  La0  1  0.0000  0.0000  0.5000  1
  La  La1  1  0.6667  0.3333  0.0000  1
  P  P2  3  0.0496  0.2605  0.0000  1
  P  P3  3  0.4498  0.3809  0.5000  1
  P  P4  1  0.3333  0.6667  0.0000  1
  Ir  Ir5  3  0.0672  0.5076  0.0000  1
  Ir  Ir6  3  0.1772  0.7857  0.5000  1
  Ir  Ir7  3  0.2699  0.2173  0.0000  1
  Ir  Ir8  3  0.4035  0.1193  0.5000  1
]