data_[Cu3S1I1]
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 [P1]
_cell_length_a [4.0340]
_cell_length_b [4.1899]
_cell_length_c [7.3188]
_cell_angle_alpha [77.2211]
_cell_angle_beta [77.6399]
_cell_angle_gamma [67.9816]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3SI]
_chemical_formula_sum '[Cu3 S1 I1]'
_cell_volume [110.6582]
_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  1  0.2538  0.8116  0.6282  1.0
  Cu  Cu1  1  0.5731  0.1717  0.7288  1.0
  Cu  Cu2  1  0.9930  0.4672  0.4876  1.0
  S  S3  1  0.7458  0.5952  0.7835  1.0
  I  I4  1  0.1959  0.0145  0.2646  1.0
]