data_[Zr8Si4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3062]
_cell_length_b [5.3896]
_cell_length_c [9.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Zr2SiH]
_chemical_formula_sum '[Zr8 Si4 H4]'
_cell_volume [255.2666]
_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  0.0050  0.2525  0.4230  1
  Zr  Zr1  4  0.3248  0.2502  0.8509  1
  Si  Si2  4  0.4401  0.2542  0.3517  1
  H  H3  4  0.0268  0.1300  0.6288  1
]