data_[Ca2Si3Ge1Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1776]
_cell_length_b [4.1776]
_cell_length_c [9.9579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Si3GeIr4]
_chemical_formula_sum '[Ca2 Si3 Ge1 Ir4]'
_cell_volume [173.7927]
_cell_formula_units_Z [1]
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  2  0.0000  0.5000  0.7496  1
  Si  Si1  2  0.0000  0.5000  0.1258  1
  Si  Si2  1  0.0000  0.0000  0.5000  1
  Ge  Ge3  1  0.5000  0.5000  0.5000  1
  Ir  Ir4  2  0.0000  0.5000  0.3679  1
  Ir  Ir5  1  0.0000  0.0000  0.0000  1
  Ir  Ir6  1  0.5000  0.5000  0.0000  1
]