data_[Sm12Er4Th8]
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 [Cmcm]
_cell_length_a [6.9091]
_cell_length_b [17.4521]
_cell_length_c [6.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm3ErTh2]
_chemical_formula_sum '[Sm12 Er4 Th8]'
_cell_volume [799.1751]
_cell_formula_units_Z [4]
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  8  0.2486  0.3251  0.2500  1
  Sm  Sm1  4  0.0000  0.1469  0.2500  1
  Er  Er2  4  0.0000  0.3538  0.7500  1
  Th  Th3  8  0.2473  0.5000  0.0000  1
]