data_[Ca12As12Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.2163]
_cell_length_b [4.2163]
_cell_length_c [43.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [CaAsIr]
_chemical_formula_sum '[Ca12 As12 Ir12]'
_cell_volume [765.4045]
_cell_formula_units_Z [12]
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  0.0000  0.0000  0.0830  1
  Ca  Ca1  4  0.0000  0.0000  0.2494  1
  Ca  Ca2  4  0.0000  0.0000  0.4162  1
  As  As3  4  0.0000  0.0000  0.6104  1
  As  As4  4  0.0000  0.0000  0.7773  1
  As  As5  4  0.0000  0.0000  0.9438  1
  Ir  Ir6  4  0.0000  0.0000  0.5543  1
  Ir  Ir7  4  0.0000  0.0000  0.7217  1
  Ir  Ir8  4  0.0000  0.0000  0.8878  1
]