data_[Pm3Th6Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0067]
_cell_length_b [4.0067]
_cell_length_c [27.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PmTh2Ir]
_chemical_formula_sum '[Pm3 Th6 Ir3]'
_cell_volume [380.7129]
_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
[
  Pm  Pm0  3  0.0000  0.0000  0.5000  1
  Th  Th1  3  0.0000  0.0000  0.0612  1
  Th  Th2  3  0.0000  0.0000  0.2726  1
  Ir  Ir3  3  0.0000  0.0000  0.6663  1
]