data_[Th6Mg6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.1972]
_cell_length_b [4.0795]
_cell_length_c [7.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThMgIr]
_chemical_formula_sum '[Th6 Mg6 Ir6]'
_cell_volume [411.8662]
_cell_formula_units_Z [6]
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
[
  Th  Th0  4  0.0467  0.0000  0.7798  1
  Th  Th1  2  0.2500  0.0000  0.1594  1
  Mg  Mg2  4  0.1302  0.5000  0.4464  1
  Mg  Mg3  2  0.2500  0.5000  0.8075  1
  Ir  Ir4  4  0.0992  0.5000  0.0805  1
  Ir  Ir5  2  0.2500  0.0000  0.5803  1
]