data_[Tm3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3286]
_cell_length_b [3.6231]
_cell_length_c [9.0774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tm3Ir]
_chemical_formula_sum '[Tm3 Ir1]'
_cell_volume [109.4727]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.2467  1
  Tm  Tm1  1  0.5000  0.0000  0.5293  1
  Tm  Tm2  1  0.5000  0.5000  0.8707  1
  Ir  Ir3  1  0.0000  0.0000  0.0199  1
]