data_[Cu36As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [8.9906]
_cell_length_b [8.9906]
_cell_length_c [8.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Cu9As4]
_chemical_formula_sum '[Cu36 As16]'
_cell_volume [726.7094]
_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
[
  Cu  Cu0  12  0.0278  0.3202  0.3202  1
  Cu  Cu1  6  0.0000  0.0000  0.3564  1
  Cu  Cu2  6  0.1465  0.5000  0.5000  1
  Cu  Cu3  4  0.1696  0.1696  0.8304  1
  Cu  Cu4  4  0.3290  0.6710  0.6710  1
  Cu  Cu5  4  0.3979  0.3979  0.6021  1
  As  As6  12  0.1938  0.1938  0.5327  1
  As  As7  4  0.1274  0.1274  0.1274  1
]