data_[Ba4Hf8Cu4As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9763]
_cell_length_b [13.7701]
_cell_length_c [13.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaHf2CuAs4]
_chemical_formula_sum '[Ba4 Hf8 Cu4 As16]'
_cell_volume [740.6540]
_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
[
  Ba  Ba0  4  0.0000  0.1177  0.7500  1.0
  Hf  Hf1  8  0.0000  0.3754  0.5630  1.0
  Cu  Cu2  4  0.0000  0.1594  0.2500  1.0
  As  As3  8  0.0000  0.2569  0.1017  1.0
  As  As4  4  0.0000  0.0000  0.0000  1.0
  As  As5  4  0.0000  0.4370  0.7500  1.0
]