data_[Hf12As12Ru12]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.6528]
_cell_length_b [11.5128]
_cell_length_c [6.7033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [HfAsRu]
_chemical_formula_sum '[Hf12 As12 Ru12]'
_cell_volume [590.5950]
_cell_formula_units_Z [12]
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  0.2500  0.1978  0.5444  1.0
  Hf  Hf1  4  0.2500  0.5014  0.6667  1.0
  Hf  Hf2  4  0.2500  0.7174  0.0254  1.0
  As  As3  8  0.0050  0.1664  0.2462  1.0
  As  As4  4  0.2500  0.5267  0.2498  1.0
  Ru  Ru5  8  0.0279  0.1224  0.8700  1.0
  Ru  Ru6  4  0.0000  0.0000  0.5015  1.0
]