data_[Y4Zr4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6116]
_cell_length_b [3.7125]
_cell_length_c [7.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YZrIr]
_chemical_formula_sum '[Y4 Zr4 Ir4]'
_cell_volume [278.9489]
_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
[
  Y  Y0  2  0.1343  0.5000  0.4768  1.0
  Y  Y1  2  0.3905  0.0000  0.9288  1.0
  Zr  Zr2  2  0.2180  0.0000  0.1778  1.0
  Zr  Zr3  2  0.4647  0.5000  0.6278  1.0
  Ir  Ir4  2  0.1470  0.5000  0.8699  1.0
  Ir  Ir5  2  0.4185  0.5000  0.2438  1.0
]