data_[Ca2As2Ir2]
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 [Pm]
_cell_length_a [4.3877]
_cell_length_b [4.4236]
_cell_length_c [6.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaAsIr]
_chemical_formula_sum '[Ca2 As2 Ir2]'
_cell_volume [130.2426]
_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  1  0.0546  0.0000  0.2565  1.0
  Ca  Ca1  1  0.5470  0.0000  0.7815  1.0
  As  As2  1  0.0855  0.5000  0.9267  1.0
  As  As3  1  0.4712  0.5000  0.4458  1.0
  Ir  Ir4  1  0.6226  0.5000  0.1201  1.0
  Ir  Ir5  1  0.9883  0.5000  0.5642  1.0
]