data_[Ca2Y6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8099]
_cell_length_b [3.8550]
_cell_length_c [9.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaY3Ir]
_chemical_formula_sum '[Ca2 Y6 Ir2]'
_cell_volume [298.2550]
_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  0.0532  0.5000  0.4816  1.0
  Ca  Ca1  1  0.6484  0.5000  0.9805  1.0
  Y  Y2  1  0.0037  0.0000  0.1310  1.0
  Y  Y3  1  0.2647  0.0000  0.8210  1.0
  Y  Y4  1  0.3340  0.5000  0.1742  1.0
  Y  Y5  1  0.4753  0.5000  0.5650  1.0
  Y  Y6  1  0.6670  0.0000  0.3356  1.0
  Y  Y7  1  0.8562  0.0000  0.7364  1.0
  Ir  Ir8  1  0.0641  0.5000  0.9126  1.0
  Ir  Ir9  1  0.2821  0.0000  0.3841  1.0
]