data_[Ce2Cu1As4Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3605]
_cell_length_b [4.3605]
_cell_length_c [9.7392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce2CuAs4Ir3]
_chemical_formula_sum '[Ce2 Cu1 As4 Ir3]'
_cell_volume [185.1835]
_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
[
  Ce  Ce0  2  0.0000  0.5000  0.7508  1.0
  Cu  Cu1  1  0.5000  0.5000  0.5000  1.0
  As  As2  2  0.0000  0.5000  0.3686  1.0
  As  As3  1  0.0000  0.0000  0.0000  1.0
  As  As4  1  0.5000  0.5000  0.0000  1.0
  Ir  Ir5  2  0.0000  0.5000  0.1177  1.0
  Ir  Ir6  1  0.0000  0.0000  0.5000  1.0
]