data_[Ca16Ag4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3248]
_cell_length_b [13.6987]
_cell_length_c [6.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4AgIr]
_chemical_formula_sum '[Ca16 Ag4 Ir4]'
_cell_volume [705.8632]
_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  8  0.1151  0.8306  0.5844  1.0
  Ca  Ca1  8  0.2131  0.4368  0.2941  1.0
  Ag  Ag2  4  0.0000  0.3638  0.7500  1.0
  Ir  Ir3  4  0.0000  0.0007  0.2500  1.0
]