data_[Ca6Mg14Ir8]
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 [16.1692]
_cell_length_b [4.3450]
_cell_length_c [10.3499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Mg7Ir4]
_chemical_formula_sum '[Ca6 Mg14 Ir8]'
_cell_volume [590.7786]
_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  0.1934  0.5000  0.2108  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Mg  Mg2  4  0.0122  0.5000  0.7760  1
  Mg  Mg3  4  0.1698  0.0000  0.9200  1
  Mg  Mg4  4  0.1866  0.5000  0.5189  1
  Mg  Mg5  2  0.0000  0.0000  0.0000  1
  Ir  Ir6  4  0.1032  0.0000  0.3126  1
  Ir  Ir7  4  0.1713  0.5000  0.7674  1
]