data_[Pr5Y4Mg1]
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 [P4/mmm]
_cell_length_a [3.6893]
_cell_length_b [3.6893]
_cell_length_c [24.6585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr5Y4Mg]
_chemical_formula_sum '[Pr5 Y4 Mg1]'
_cell_volume [335.6256]
_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  2  0.5000  0.5000  0.0896  1.0
  Pr  Pr1  2  0.5000  0.5000  0.2947  1.0
  Pr  Pr2  1  0.5000  0.5000  0.5000  1.0
  Y  Y3  2  0.0000  0.0000  0.1920  1.0
  Y  Y4  2  0.0000  0.0000  0.3975  1.0
  Mg  Mg5  1  0.0000  0.0000  0.0000  1.0
]