data_[Tm12Sn4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4958]
_cell_length_b [22.8913]
_cell_length_c [4.7361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm3SnIr]
_chemical_formula_sum '[Tm12 Sn4 Ir4]'
_cell_volume [487.4112]
_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  0.1736  0.7500  1.0
  Tm  Tm1  4  0.0000  0.3263  0.7500  1.0
  Tm  Tm2  4  0.0000  0.4478  0.2500  1.0
  Sn  Sn3  4  0.0000  0.0667  0.2500  1.0
  Ir  Ir4  4  0.0000  0.2515  0.2500  1.0
]