data_[Zr4H12Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7152]
_cell_length_b [10.6775]
_cell_length_c [4.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrH3Ru]
_chemical_formula_sum '[Zr4 H12 Ru4]'
_cell_volume [178.7504]
_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  0.0000  0.1283  0.7500  1.0
  H  H1  8  0.0000  0.3050  0.0225  1.0
  H  H2  4  0.0000  0.0841  0.2500  1.0
  Ru  Ru3  4  0.0000  0.4154  0.7500  1.0
]