data_[Sm4Tm4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tm  1.2500  1.7500  1.0950
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6008]
_cell_length_b [7.1703]
_cell_length_c [6.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmTmIr]
_chemical_formula_sum '[Sm4 Tm4 Ir4]'
_cell_volume [315.1108]
_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
[
  Sm  Sm0  4  0.3969  0.1088  0.7249  1.0
  Tm  Tm1  4  0.0655  0.7367  0.5049  1.0
  Ir  Ir2  4  0.2033  0.0430  0.2970  1.0
]