data_[Pr36Sm21Zr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [19.7352]
_cell_length_b [19.7352]
_cell_length_c [6.3223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr12Sm7Zr]
_chemical_formula_sum '[Pr36 Sm21 Zr3]'
_cell_volume [2132.4835]
_cell_formula_units_Z [3]
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
[
  Pr  Pr0  18  0.0000  0.4110  0.5000  1
  Pr  Pr1  18  0.0972  0.5486  0.9780  1
  Sm  Sm2  18  0.0816  0.1631  0.8035  1
  Sm  Sm3  3  0.0000  0.0000  0.5000  1
  Zr  Zr4  3  0.0000  0.0000  0.0000  1
]