data_[Tm4Hf6Sc19]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1261]
_cell_length_b [8.3898]
_cell_length_c [11.1837]
_cell_angle_alpha [73.4349]
_cell_angle_beta [80.4694]
_cell_angle_gamma [85.4813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tm4Hf6Sc19]
_chemical_formula_sum '[Tm4 Hf6 Sc19]'
_cell_volume [720.3327]
_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  0.0061  0.4446  0.9629  1
  Tm  Tm1  1  0.0959  0.6664  0.3196  1
  Tm  Tm2  1  0.3337  0.7925  0.5234  1
  Tm  Tm3  1  0.7544  0.9854  0.9604  1
  Hf  Hf4  1  0.3181  0.4727  0.1214  1
  Hf  Hf5  1  0.4661  0.5128  0.3490  1
  Hf  Hf6  1  0.6455  0.6506  0.9309  1
  Hf  Hf7  1  0.7671  0.4611  0.4860  1
  Hf  Hf8  1  0.7863  0.1130  0.6587  1
  Hf  Hf9  1  0.9657  0.9615  0.4533  1
  Sc  Sc10  1  0.0038  0.0502  0.1436  1
  Sc  Sc11  1  0.0460  0.5267  0.6316  1
  Sc  Sc12  1  0.0841  0.1554  0.8012  1
  Sc  Sc13  1  0.1286  0.7892  0.0021  1
  Sc  Sc14  1  0.1612  0.2459  0.4986  1
  Sc  Sc15  1  0.3116  0.0958  0.2727  1
  Sc  Sc16  1  0.3519  0.5872  0.8226  1
  Sc  Sc17  1  0.3650  0.2046  0.9729  1
  Sc  Sc18  1  0.4320  0.8161  0.1243  1
  Sc  Sc19  1  0.4331  0.3542  0.6415  1
  Sc  Sc20  1  0.4414  0.9562  0.7924  1
  Sc  Sc21  1  0.6013  0.1526  0.4438  1
  Sc  Sc22  1  0.6539  0.2807  0.1346  1
  Sc  Sc23  1  0.6809  0.8531  0.3206  1
  Sc  Sc24  1  0.6969  0.7488  0.6337  1
  Sc  Sc25  1  0.7144  0.3730  0.8044  1
  Sc  Sc26  1  0.7850  0.6177  0.1635  1
  Sc  Sc27  1  0.9710  0.3148  0.2791  1
  Sc  Sc28  1  0.9989  0.8172  0.7511  1
]