data_[Hf10Sb10As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6102]
_cell_length_b [5.7065]
_cell_length_c [8.0514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf5Sb5As]
_chemical_formula_sum '[Hf10 Sb10 As2]'
_cell_volume [547.4564]
_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  4  0.1572  0.0000  0.3130  1
  Hf  Hf1  4  0.1667  0.0000  0.8513  1
  Hf  Hf2  2  0.0000  0.5000  0.0000  1
  Sb  Sb3  4  0.1514  0.5000  0.8006  1
  Sb  Sb4  4  0.1651  0.5000  0.3444  1
  Sb  Sb5  2  0.0000  0.0000  0.5000  1
  As  As6  2  0.0000  0.0000  0.0000  1
]