data_[Hf2Cr2As6]
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 [Amm2]
_cell_length_a [18.5619]
_cell_length_b [4.1986]
_cell_length_c [9.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfCrAs3]
_chemical_formula_sum '[Hf2 Cr2 As6]'
_cell_volume [772.7840]
_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  0.5000  0.0000  0.7083  1
  Cr  Cr1  2  0.5000  0.0000  0.0163  1
  As  As2  4  0.4041  0.0000  0.1769  1
  As  As3  2  0.5000  0.0000  0.3998  1
]