data_[Ca16Mg4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2577]
_cell_length_b [13.7440]
_cell_length_c [6.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4MgIr]
_chemical_formula_sum '[Ca16 Mg4 Ir4]'
_cell_volume [752.8683]
_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  8  0.1058  0.1647  0.5560  1
  Ca  Ca1  8  0.2289  0.4246  0.8659  1
  Mg  Mg2  4  0.0000  0.3756  0.2500  1
  Ir  Ir3  4  0.0000  0.0005  0.7500  1
]