data_[Zr12H4Pb4]
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 [Cm]
_cell_length_a [10.8766]
_cell_length_b [6.4809]
_cell_length_c [5.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr3HPb]
_chemical_formula_sum '[Zr12 H4 Pb4]'
_cell_volume [381.9747]
_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
[
  Zr  Zr0  4  0.0972  0.2513  0.9706  1.0
  Zr  Zr1  4  0.3438  0.2541  0.3715  1.0
  Zr  Zr2  2  0.0883  0.5000  0.4422  1.0
  Zr  Zr3  2  0.3516  0.0000  0.8931  1.0
  H  H4  2  0.0150  0.5000  0.7609  1.0
  H  H5  2  0.2337  0.0000  0.1300  1.0
  Pb  Pb6  2  0.0997  0.0000  0.4778  1.0
  Pb  Pb7  2  0.3366  0.5000  0.8711  1.0
]