data_[Mg3Cu6Ir12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0619]
_cell_length_b [7.0619]
_cell_length_c [17.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgCu2(IrS2)4]
_chemical_formula_sum '[Mg3 Cu6 Ir12 S24]'
_cell_volume [771.7935]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  6  0.0000  0.0000  0.1399  1.0
  Ir  Ir2  9  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  3  -0.0000  -0.0000  0.5000  1.0
  S  S4  18  0.0348  0.5174  0.2541  1.0
  S  S5  6  0.0000  0.0000  0.2652  1.0
]