data_[Pr24Cu8Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7885]
_cell_length_b [10.3052]
_cell_length_c [10.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr6Cu2Hg]
_chemical_formula_sum '[Pr24 Cu8 Hg4]'
_cell_volume [1062.7053]
_cell_formula_units_Z [4]
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  8  0.0000  0.1936  0.2432  1.0
  Pr  Pr1  8  0.1955  0.5000  0.1771  1.0
  Pr  Pr2  8  0.2209  0.6807  0.5000  1.0
  Cu  Cu3  4  0.0000  0.3556  0.0000  1.0
  Cu  Cu4  4  0.0000  0.5000  0.3832  1.0
  Hg  Hg5  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg6  2  0.0000  0.0000  0.5000  1.0
]