data_[Y48Ir16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.3315]
_cell_length_b [11.6733]
_cell_length_c [24.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Y3IrSe2]
_chemical_formula_sum '[Y48 Ir16 Se32]'
_cell_volume [2375.9923]
_cell_formula_units_Z [16]
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  32  0.0117  0.2394  0.0874  1
  Y  Y1  16  0.0201  0.2500  0.2500  1
  Ir  Ir2  16  0.0000  0.0000  0.0833  1
  Se  Se3  16  0.0000  0.0000  0.2534  1
  Se  Se4  16  0.0000  0.0000  0.4195  1
]