data_[Mg4Mo4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1323]
_cell_length_b [3.3158]
_cell_length_c [5.0449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgMoH]
_chemical_formula_sum '[Mg4 Mo4 H4]'
_cell_volume [157.9699]
_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
[
  Mg  Mg0  2  0.1595  0.5000  0.8694  1
  Mg  Mg1  2  0.3838  0.5000  0.5827  1
  Mo  Mo2  2  0.1155  0.0000  0.3339  1
  Mo  Mo3  2  0.4289  0.0000  0.1135  1
  H  H4  2  0.0896  0.0000  0.6570  1
  H  H5  2  0.2446  0.0000  0.1411  1
]