data_[Zr8Ga4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0935]
_cell_length_b [3.5620]
_cell_length_c [6.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2GaH3]
_chemical_formula_sum '[Zr8 Ga4 H12]'
_cell_volume [281.0218]
_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  0.0284  0.5000  0.2779  1
  Zr  Zr1  4  0.2093  0.0000  0.7102  1
  Ga  Ga2  4  0.1176  0.0000  0.0376  1
  H  H3  4  0.0714  0.0000  0.4262  1
  H  H4  4  0.1041  0.5000  0.6381  1
  H  H5  4  0.1974  0.5000  0.4847  1
]