data_[Zr6Pa2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4602]
_cell_length_b [3.9657]
_cell_length_c [7.7651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr3PaHg]
_chemical_formula_sum '[Zr6 Pa2 Hg2]'
_cell_volume [229.1056]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  2  0.0521  0.7500  0.1468  1
  Zr  Zr1  2  0.2521  0.7500  0.7617  1
  Zr  Zr2  2  0.4619  0.7500  0.3524  1
  Pa  Pa3  2  0.1427  0.2500  0.4523  1
  Hg  Hg4  2  0.3507  0.2500  0.0559  1
]