data_[Y1Tm7Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.0147]
_cell_length_b [7.0147]
_cell_length_c [8.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YTm7Th3]
_chemical_formula_sum '[Y1 Tm7 Th3]'
_cell_volume [360.1222]
_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
[
  Y  Y0  1  0.3333  0.6667  0.5470  1
  Tm  Tm1  3  0.1673  0.3346  0.8850  1
  Tm  Tm2  3  0.3355  0.1678  0.5498  1
  Tm  Tm3  1  0.6667  0.3333  0.8859  1
  Th  Th4  3  0.5006  0.0011  0.2159  1
]