data_[Hf2Cr2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3479]
_cell_length_b [3.9356]
_cell_length_c [7.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HfCrAs]
_chemical_formula_sum '[Hf2 Cr2 As2]'
_cell_volume [100.6379]
_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  1  0.5523  0.5000  0.7365  1
  Hf  Hf1  1  0.9869  0.5000  0.3600  1
  Cr  Cr2  1  0.0164  0.0000  0.9664  1
  Cr  Cr3  1  0.3484  0.5000  0.0453  1
  As  As4  1  0.0397  0.0000  0.6256  1
  As  As5  1  0.4985  0.0000  0.2307  1
]