data_[Sm1Er2Th6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1693]
_cell_length_b [6.1754]
_cell_length_c [7.9765]
_cell_angle_alpha [82.5070]
_cell_angle_beta [75.0968]
_cell_angle_gamma [80.3511]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm(ErTh3)2]
_chemical_formula_sum '[Sm1 Er2 Th6]'
_cell_volume [288.2930]
_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  1  0.0000  0.0000  0.0000  1
  Er  Er1  2  0.4431  0.8893  0.2250  1
  Th  Th2  2  0.1125  0.2212  0.5536  1
  Th  Th3  2  0.2242  0.4470  0.1123  1
  Th  Th4  2  0.3344  0.6627  0.6632  1
]