data_[Al2Cu6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2239]
_cell_length_b [5.4454]
_cell_length_c [20.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(CuAs)3]
_chemical_formula_sum '[Al2 Cu6 As6]'
_cell_volume [595.9221]
_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
[
  Al  Al0  2  0.2163  0.5000  0.4282  1
  Cu  Cu1  4  0.4862  0.2397  0.5209  1
  Cu  Cu2  2  0.2359  0.0000  0.4401  1
  As  As3  4  0.2378  0.2752  0.6246  1
  As  As4  2  0.0294  0.0000  0.3407  1
]