data_[Na4La12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.5620]
_cell_length_b [4.1160]
_cell_length_c [9.3051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaLa3Ir]
_chemical_formula_sum '[Na4 La12 Ir4]'
_cell_volume [691.3466]
_cell_formula_units_Z [4]
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
[
  Na  Na0  2  0.2061  0.5000  0.0281  1.0
  Na  Na1  2  0.2567  0.0000  0.3380  1.0
  La  La2  2  0.0173  0.0000  0.9459  1.0
  La  La3  2  0.0954  0.5000  0.3220  1.0
  La  La4  2  0.1341  0.0000  0.6702  1.0
  La  La5  2  0.3055  0.5000  0.7020  1.0
  La  La6  2  0.3933  0.0000  0.1222  1.0
  La  La7  2  0.4581  0.0000  0.5496  1.0
  Ir  Ir8  2  0.0047  0.0000  0.3657  1.0
  Ir  Ir9  2  0.4111  0.0000  0.8272  1.0
]