data_[Cd1As2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0333]
_cell_length_b [4.0767]
_cell_length_c [6.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CdAs2Ir]
_chemical_formula_sum '[Cd1 As2 Ir1]'
_cell_volume [80.5522]
_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
[
  Cd  Cd0  1  0.0934  0.0000  0.5166  1
  As  As1  1  0.5477  0.5000  0.3235  1
  As  As2  1  0.7115  0.0000  0.9396  1
  Ir  Ir3  1  0.6474  0.5000  0.7203  1
]