data_[Cu5As9]
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 [P31m]
_cell_length_a [7.2119]
_cell_length_b [7.2119]
_cell_length_c [18.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cu5As9]
_chemical_formula_sum '[Cu5 As9]'
_cell_volume [818.9559]
_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
[
  Cu  Cu0  3  0.0000  0.7255  0.4591  1
  Cu  Cu1  2  0.3333  0.6667  0.4668  1
  As  As2  6  0.1925  0.7990  0.5793  1
  As  As3  3  0.0000  0.3409  0.4044  1
]