data_[Ca4Ga6Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5842]
_cell_length_b [4.0262]
_cell_length_c [7.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ga3Ir2]
_chemical_formula_sum '[Ca4 Ga6 Ir4]'
_cell_volume [280.2304]
_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
[
  Ca  Ca0  4  0.1452  0.0000  0.7710  1.0
  Ga  Ga1  4  0.1463  0.5000  0.4472  1.0
  Ga  Ga2  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  4  0.1257  0.0000  0.2077  1.0
]