data_[Ga4Ni4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.1078]
_cell_length_b [4.6820]
_cell_length_c [4.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GaNiIr]
_chemical_formula_sum '[Ga4 Ni4 Ir4]'
_cell_volume [160.6709]
_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
[
  Ga  Ga0  4  0.1636  0.5435  0.9912  1.0
  Ni  Ni1  2  0.0000  0.0487  0.0000  1.0
  Ni  Ni2  2  0.0000  0.2148  0.5000  1.0
  Ir  Ir3  4  0.1706  0.7236  0.5042  1.0
]