data_[Pr6Sm6Au6]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0197]
_cell_length_b [12.4838]
_cell_length_c [8.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [PrSmAu]
_chemical_formula_sum '[Pr6 Sm6 Au6]'
_cell_volume [528.8445]
_cell_formula_units_Z [6]
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  4  0.0000  0.1947  0.0576  1.0
  Pr  Pr1  2  0.0000  0.0000  0.6609  1.0
  Sm  Sm2  4  0.5000  0.1381  0.3729  1.0
  Sm  Sm3  2  0.5000  0.0000  0.9775  1.0
  Au  Au4  4  0.5000  0.1582  0.7186  1.0
  Au  Au5  2  0.0000  0.0000  0.2838  1.0
]