data_[Tm12Ni2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4797]
_cell_length_b [7.2658]
_cell_length_c [11.1106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm6NiIr2]
_chemical_formula_sum '[Tm12 Ni2 Ir4]'
_cell_volume [438.3261]
_cell_formula_units_Z [2]
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  0.0924  0.5441  0.7435  1.0
  Tm  Tm1  4  0.2322  0.1755  0.5715  1.0
  Tm  Tm2  4  0.3924  0.6744  0.5631  1.0
  Ni  Ni3  2  0.5000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.3069  0.6184  0.2628  1.0
]