data_[Pr1Sm1Mg1]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5696]
_cell_length_b [5.5696]
_cell_length_c [3.4731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PrSmMg]
_chemical_formula_sum '[Pr1 Sm1 Mg1]'
_cell_volume [93.3044]
_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
[
  Pr  Pr0  1  0.6667  0.3333  0.3795  1
  Sm  Sm1  1  0.0000  0.0000  0.9470  1
  Mg  Mg2  1  0.3333  0.6667  0.6735  1
]