data_[Pr1Mg3Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9446]
_cell_length_b [4.9446]
_cell_length_c [7.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrMg3Hg4]
_chemical_formula_sum '[Pr1 Mg3 Hg4]'
_cell_volume [186.0741]
_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  0.0000  0.0000  0.5000  1
  Mg  Mg1  1  0.0000  0.0000  0.0000  1
  Mg  Mg2  1  0.5000  0.5000  0.0000  1
  Mg  Mg3  1  0.5000  0.5000  0.5000  1
  Hg  Hg4  4  0.0000  0.5000  0.2299  1
]