data_[Fe4Mo4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  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 [8.9787]
_cell_length_b [2.7337]
_cell_length_c [4.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeMoH]
_chemical_formula_sum '[Fe4 Mo4 H4]'
_cell_volume [112.5673]
_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
[
  Fe  Fe0  4  0.1223  0.5000  0.8677  1
  Mo  Mo1  4  0.1113  0.0000  0.3441  1
  H  H2  4  0.2366  0.0000  0.7734  1
]