data_[Ca4As4Ir4]
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 [Imm2]
_cell_length_a [4.2628]
_cell_length_b [7.7290]
_cell_length_c [7.2738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaAsIr]
_chemical_formula_sum '[Ca4 As4 Ir4]'
_cell_volume [239.6509]
_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  2  0.0000  0.0000  0.8543  1.0
  Ca  Ca1  2  0.0000  0.5000  0.9380  1.0
  As  As2  4  0.0000  0.2193  0.2386  1.0
  Ir  Ir3  4  0.0000  0.3063  0.5679  1.0
]