data_[Ca4La12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.6004]
_cell_length_b [12.7858]
_cell_length_c [7.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaLa3Ir]
_chemical_formula_sum '[Ca4 La12 Ir4]'
_cell_volume [700.1559]
_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
[
  Ca  Ca0  4  0.1058  0.4794  0.2483  1
  La  La1  4  0.0591  0.0272  0.3453  1
  La  La2  4  0.2721  0.2213  0.7536  1
  La  La3  4  0.4084  0.2280  0.3519  1
  Ir  Ir4  4  0.3585  0.3677  0.0566  1
]