data_[Hf2Zr2As4]
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 [P6_3mc]
_cell_length_a [3.8171]
_cell_length_b [3.8171]
_cell_length_c [12.8666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HfZrAs2]
_chemical_formula_sum '[Hf2 Zr2 As4]'
_cell_volume [162.3528]
_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  2  0.3333  0.6667  0.3833  1
  Zr  Zr1  2  0.3333  0.6667  0.1169  1
  As  As2  2  0.0000  0.0000  0.4977  1
  As  As3  2  0.3333  0.6667  0.7521  1
]