data_[Zr4Mo2H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3151]
_cell_length_b [4.6052]
_cell_length_c [5.1471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2MoH6]
_chemical_formula_sum '[Zr4 Mo2 H12]'
_cell_volume [160.9119]
_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  4  0.2371  0.5000  0.2333  1.0
  Mo  Mo1  2  0.0000  0.5000  0.5000  1.0
  H  H2  8  0.0326  0.2442  0.8013  1.0
  H  H3  4  0.2347  0.0000  0.3095  1.0
]