data_[Zn2Re4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9080]
_cell_length_b [4.5235]
_cell_length_c [8.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZnRe2Ir]
_chemical_formula_sum '[Zn2 Re4 Ir2]'
_cell_volume [116.2583]
_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
[
  Zn  Zn0  2  0.0000  0.0000  0.5008  1
  Re  Re1  2  0.0000  0.0000  0.0043  1
  Re  Re2  2  0.0000  0.5000  0.7560  1
  Ir  Ir3  2  0.0000  0.5000  0.2389  1
]