data_[Sc4Mo2H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.0413]
_cell_length_b [3.0413]
_cell_length_c [13.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc2MoH2]
_chemical_formula_sum '[Sc4 Mo2 H4]'
_cell_volume [128.2135]
_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
[
  Sc  Sc0  4  0.0000  0.0000  0.3469  1
  Mo  Mo1  2  0.0000  0.0000  0.0000  1
  H  H2  4  0.0000  0.5000  0.2500  1
]