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 [Cm]
_cell_length_a [7.4520]
_cell_length_b [8.9373]
_cell_length_c [4.3689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaAsIr]
_chemical_formula_sum '[Ca4 As4 Ir4]'
_cell_volume [260.7246]
_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  4  0.1416  0.2712  0.8628  1.0
  As  As1  2  0.4847  0.5000  0.1299  1.0
  As  As2  2  0.4879  0.0000  0.2618  1.0
  Ir  Ir3  2  0.2935  0.0000  0.6232  1.0
  Ir  Ir4  2  0.3573  0.5000  0.5323  1.0
]