data_[La6In2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9732]
_cell_length_b [7.6755]
_cell_length_c [7.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3InIr]
_chemical_formula_sum '[La6 In2 Ir2]'
_cell_volume [313.1468]
_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
[
  La  La0  4  0.3132  0.5180  0.2130  1.0
  La  La1  2  0.1479  0.7500  0.6421  1.0
  In  In2  2  0.2083  0.2500  0.8171  1.0
  Ir  Ir3  2  0.3831  0.2500  0.4879  1.0
]