data_[Hf10Zr2As10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9156]
_cell_length_b [5.3437]
_cell_length_c [7.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf5ZrAs5]
_chemical_formula_sum '[Hf10 Zr2 As10]'
_cell_volume [452.6808]
_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  0.1293  0.5000  0.7566  1
  Hf  Hf1  4  0.1672  0.5000  0.3367  1
  Hf  Hf2  2  0.0000  0.0000  0.5000  1
  Zr  Zr3  2  0.0000  0.0000  0.0000  1
  As  As4  4  0.1691  0.0000  0.3319  1
  As  As5  4  0.1792  0.0000  0.8520  1
  As  As6  2  0.0000  0.5000  0.0000  1
]