data_[Ca4Ge4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9709]
_cell_length_b [5.7386]
_cell_length_c [7.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaGeIr]
_chemical_formula_sum '[Ca4 Ge4 Ir4]'
_cell_volume [243.9164]
_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
[
  Ca  Ca0  4  0.2923  0.6290  0.1130  1.0
  Ge  Ge1  4  0.2768  0.1307  0.9619  1.0
  Ir  Ir2  4  0.1078  0.1060  0.1951  1.0
]