data_[Cu4As1I3]
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 [6.4870]
_cell_length_b [7.8709]
_cell_length_c [17.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu4AsI3]
_chemical_formula_sum '[Cu4 As1 I3]'
_cell_volume [913.6597]
_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  0.2508  0.2695  0.4946  1
  Cu  Cu1  1  0.0017  0.0000  0.4774  1
  Cu  Cu2  1  0.5418  0.5000  0.4945  1
  As  As3  1  0.2614  0.5000  0.5743  1
  I  I4  2  0.8221  0.2631  0.5260  1
  I  I5  1  0.3453  0.0000  0.4126  1
]