data_[Hf8Zr4As8]
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 [Cmc2_1]
_cell_length_a [3.6861]
_cell_length_b [15.5377]
_cell_length_c [7.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf2ZrAs2]
_chemical_formula_sum '[Hf8 Zr4 As8]'
_cell_volume [403.4889]
_cell_formula_units_Z [4]
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  0.0000  0.0303  0.2679  1.0
  Hf  Hf1  4  0.0000  0.1796  0.9478  1.0
  Zr  Zr2  4  0.0000  0.3720  0.0988  1.0
  As  As3  4  0.0000  0.2015  0.3355  1.0
  As  As4  4  0.0000  0.4498  0.4844  1.0
]