data_[Ga2Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.7780]
_cell_length_b [8.7367]
_cell_length_c [4.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [GaIr3]
_chemical_formula_sum '[Ga2 Ir6]'
_cell_volume [116.5824]
_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
[
  Ga  Ga0  2  0.0000  0.0000  0.9994  1.0
  Ir  Ir1  4  0.0000  0.2528  0.3343  1.0
  Ir  Ir2  2  0.0000  0.5000  0.9987  1.0
]