data_[Tm8P12Ir20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9759]
_cell_length_b [24.6100]
_cell_length_c [6.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm2P3Ir5]
_chemical_formula_sum '[Tm8 P12 Ir20]'
_cell_volume [645.1019]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  4  0.0000  0.1761  0.2596  1
  Tm  Tm1  4  0.0000  0.4744  0.2865  1
  P  P2  4  0.0000  0.0396  0.4841  1
  P  P3  4  0.0000  0.2130  0.6843  1
  P  P4  4  0.0000  0.3899  0.5575  1
  Ir  Ir5  4  0.0000  0.0576  0.1126  1
  Ir  Ir6  4  0.0000  0.1151  0.7005  1
  Ir  Ir7  4  0.0000  0.2631  0.9981  1
  Ir  Ir8  4  0.0000  0.3130  0.3721  1
  Ir  Ir9  4  0.0000  0.4102  0.9096  1
]