data_[La36Ir18F18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ir  2.2000  1.3500  0.7650
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9033]
_cell_length_b [14.9033]
_cell_length_c [10.5261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La2IrF]
_chemical_formula_sum '[La36 Ir18 F18]'
_cell_volume [2024.7042]
_cell_formula_units_Z [18]
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  18  0.0053  0.5818  0.1728  1
  La  La1  18  0.0504  0.1881  0.8334  1
  Ir  Ir2  18  0.0146  0.5854  0.6746  1
  F  F3  18  0.0422  0.1678  0.2569  1
]