data_[Ca2La6Ir2]
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 [P-1]
_cell_length_a [6.9391]
_cell_length_b [7.1065]
_cell_length_c [7.9026]
_cell_angle_alpha [86.6309]
_cell_angle_beta [69.6426]
_cell_angle_gamma [79.3781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaLa3Ir]
_chemical_formula_sum '[Ca2 La6 Ir2]'
_cell_volume [359.0920]
_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
[
  Ca  Ca0  2  0.2495  0.8888  0.8198  1.0
  La  La1  2  0.2396  0.8891  0.3116  1.0
  La  La2  2  0.2505  0.3771  0.5417  1.0
  La  La3  2  0.2587  0.3938  0.0283  1.0
  Ir  Ir4  2  0.0002  0.2610  0.3519  1.0
]