data_[Ga12Ni2Ir4]
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 [P2_1/c]
_cell_length_a [6.1549]
_cell_length_b [6.5224]
_cell_length_c [9.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga6NiIr2]
_chemical_formula_sum '[Ga12 Ni2 Ir4]'
_cell_volume [298.7651]
_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  4  0.0492  0.0049  0.2186  1
  Ga  Ga1  4  0.2026  0.6553  0.0564  1
  Ga  Ga2  4  0.4341  0.1602  0.0776  1
  Ni  Ni3  2  0.5000  0.0000  0.5000  1
  Ir  Ir4  4  0.2913  0.1700  0.7552  1
]