data_[Cu3As1I3]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.3883]
_cell_length_b [9.1324]
_cell_length_c [19.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu3AsI3]
_chemical_formula_sum '[Cu3 As1 I3]'
_cell_volume [1121.2459]
_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  2  0.1674  0.1312  0.5124  1
  Cu  Cu1  1  0.5353  0.0000  0.5292  1
  As  As2  1  0.8738  0.0000  0.4770  1
  I  I3  2  0.4581  0.2698  0.5629  1
  I  I4  1  0.9186  0.0000  0.3433  1
]