data_[Ca2Zn1Ga3Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2215]
_cell_length_b [4.2215]
_cell_length_c [10.4157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2ZnGa3Ir4]
_chemical_formula_sum '[Ca2 Zn1 Ga3 Ir4]'
_cell_volume [185.6161]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.7560  1
  Zn  Zn1  1  0.5000  0.5000  0.5000  1
  Ga  Ga2  2  0.0000  0.5000  0.1301  1
  Ga  Ga3  1  0.0000  0.0000  0.5000  1
  Ir  Ir4  2  0.0000  0.5000  0.3668  1
  Ir  Ir5  1  0.0000  0.0000  0.0000  1
  Ir  Ir6  1  0.5000  0.5000  0.0000  1
]