data_[Cu5S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0249]
_cell_length_b [7.4345]
_cell_length_c [8.4106]
_cell_angle_alpha [74.4950]
_cell_angle_beta [76.1517]
_cell_angle_gamma [89.9404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu5(SI)2]
_chemical_formula_sum '[Cu5 S2 I2]'
_cell_volume [234.9272]
_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  0.1338  0.3209  0.7230  1
  Cu  Cu1  2  0.3842  0.8808  0.2398  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.1296  0.0059  0.7330  1
  I  I4  2  0.3691  0.4705  0.2711  1
]