data_[Hf10As8H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.3010]
_cell_length_b [8.3010]
_cell_length_c [5.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Hf5As4H]
_chemical_formula_sum '[Hf10 As8 H2]'
_cell_volume [369.5299]
_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
[
  Hf  Hf0  8  0.0978  0.7339  0.9924  1
  Hf  Hf1  2  0.0000  0.0000  0.4771  1
  As  As2  8  0.0858  0.6900  0.4924  1
  H  H3  2  0.0000  0.0000  0.0939  1
]