data_[La16Tl4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0698]
_cell_length_b [14.3210]
_cell_length_c [6.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4TlIr]
_chemical_formula_sum '[La16 Tl4 Ir4]'
_cell_volume [745.8006]
_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
[
  La  La0  8  0.1145  0.1838  0.5700  1
  La  La1  8  0.2290  0.4253  0.8565  1
  Tl  Tl2  4  0.0000  0.3822  0.2500  1
  Ir  Ir3  4  0.0000  0.0004  0.2500  1
]