data_[Ca2Mg4Ir2]
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/m]
_cell_length_a [5.7846]
_cell_length_b [10.1608]
_cell_length_c [3.1590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMg2Ir]
_chemical_formula_sum '[Ca2 Mg4 Ir2]'
_cell_volume [164.2385]
_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  2  0.0000  0.0000  0.5000  1
  Mg  Mg1  4  0.2500  0.2500  0.0000  1
  Ir  Ir2  2  0.0000  0.5000  0.5000  1
]