data_[Zr8Ge4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ge  2.0100  1.2500  0.7700
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0754]
_cell_length_b [3.5332]
_cell_length_c [6.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2GeH3]
_chemical_formula_sum '[Zr8 Ge4 H12]'
_cell_volume [279.5251]
_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  0.0290  0.5000  0.2656  1.0
  Zr  Zr1  4  0.2066  0.0000  0.7167  1.0
  Ge  Ge2  4  0.1225  0.0000  0.0446  1.0
  H  H3  4  0.0704  0.0000  0.4299  1.0
  H  H4  4  0.1037  0.5000  0.6454  1.0
  H  H5  4  0.1950  0.5000  0.4762  1.0
]