data_[Pr3Y3Mg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2091]
_cell_length_b [5.2091]
_cell_length_c [25.6549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrYMg6]
_chemical_formula_sum '[Pr3 Y3 Mg18]'
_cell_volume [602.8784]
_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  3  -0.0000  -0.0000  0.5000  1.0
  Y  Y1  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  6  0.0000  0.0000  0.1239  1.0
  Mg  Mg3  6  0.0000  0.0000  0.2506  1.0
  Mg  Mg4  6  0.0000  0.0000  0.3744  1.0
]