data_[Zr6H2Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1380]
_cell_length_b [5.9644]
_cell_length_c [6.3364]
_cell_angle_alpha [99.6599]
_cell_angle_beta [90.4169]
_cell_angle_gamma [90.0336]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr3HPb]
_chemical_formula_sum '[Zr6 H2 Pb2]'
_cell_volume [191.4196]
_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  1  0.0874  0.6985  0.9116  1.0
  Zr  Zr1  1  0.0888  0.1991  0.2117  1.0
  Zr  Zr2  1  0.0988  0.7049  0.4059  1.0
  Zr  Zr3  1  0.5727  0.9103  0.7176  1.0
  Zr  Zr4  1  0.5770  0.3983  0.5332  1.0
  Zr  Zr5  1  0.5870  0.4082  0.0262  1.0
  H  H6  1  0.2197  0.5025  0.1315  1.0
  H  H7  1  0.8386  0.6616  0.6395  1.0
  Pb  Pb8  1  0.0774  0.1916  0.7214  1.0
  Pb  Pb9  1  0.5932  0.9156  0.2085  1.0
]