data_[Cu34As2]
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 [P2_1/m]
_cell_length_a [4.3923]
_cell_length_b [5.0825]
_cell_length_c [30.9266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu17As]
_chemical_formula_sum '[Cu34 As2]'
_cell_volume [690.4015]
_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
[
  Cu  Cu0  4  0.0003  0.5024  0.2034  1
  Cu  Cu1  4  0.3324  0.5016  0.9324  1
  Cu  Cu2  4  0.3338  0.0007  0.1351  1
  Cu  Cu3  4  0.3343  0.5012  0.7287  1
  Cu  Cu4  2  0.0000  0.0000  0.0000  1
  Cu  Cu5  2  0.1633  0.7500  0.8641  1
  Cu  Cu6  2  0.1662  0.7500  0.0678  1
  Cu  Cu7  2  0.1666  0.2500  0.2716  1
  Cu  Cu8  2  0.1675  0.2500  0.0673  1
  Cu  Cu9  2  0.1686  0.2500  0.8646  1
  Cu  Cu10  2  0.4943  0.7500  0.2027  1
  Cu  Cu11  2  0.4980  0.7500  0.7973  1
  Cu  Cu12  2  0.5000  0.7500  0.0006  1
  As  As13  2  0.1664  0.7500  0.2802  1
]