data_[Sm3Ho4Th5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2050]
_cell_length_b [7.1423]
_cell_length_c [9.4254]
_cell_angle_alpha [100.8083]
_cell_angle_beta [96.1529]
_cell_angle_gamma [106.8210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm3Ho4Th5]
_chemical_formula_sum '[Sm3 Ho4 Th5]'
_cell_volume [386.9140]
_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
[
  Sm  Sm0  2  0.4999  0.0865  0.3244  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  Ho  Ho2  2  0.0026  0.3386  0.8342  1
  Ho  Ho3  2  0.4974  0.5772  0.3310  1
  Th  Th4  2  0.0047  0.8338  0.8401  1
  Th  Th5  2  0.4969  0.2524  0.0002  1
  Th  Th6  1  0.0000  0.5000  0.5000  1
]