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 [8.5530]
_cell_length_b [12.7840]
_cell_length_c [7.6496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaLa3Ir]
_chemical_formula_sum '[Ca4 La12 Ir4]'
_cell_volume [696.1616]
_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  0.3944  0.0206  0.7517  1.0
  La  La1  4  0.0918  0.2722  0.6476  1.0
  La  La2  4  0.2276  0.7212  0.7467  1.0
  La  La3  4  0.4405  0.4725  0.6546  1.0
  Ir  Ir4  4  0.1419  0.1322  0.9435  1.0
]