data_[Hf1Ag4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4125]
_cell_length_b [7.8468]
_cell_length_c [19.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hf(AgAs)4]
_chemical_formula_sum '[Hf1 Ag4 As4]'
_cell_volume [688.0104]
_cell_formula_units_Z [1]
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  0.7477  0.0000  0.5057  1
  Ag  Ag1  2  0.2455  0.2641  0.5013  1
  Ag  Ag2  1  0.7580  0.0000  0.6539  1
  Ag  Ag3  1  0.7694  0.5000  0.5117  1
  As  As4  2  0.7475  0.2367  0.4143  1
  As  As5  1  0.2575  0.0000  0.5885  1
  As  As6  1  0.3721  0.5000  0.4088  1
]