data_[Cu6Sn2Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9176]
_cell_length_b [7.9534]
_cell_length_c [6.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3SnSe3S]
_chemical_formula_sum '[Cu6 Sn2 Se6 S2]'
_cell_volume [353.1409]
_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  0.4941  0.2622  0.4900  1
  Cu  Cu1  2  0.0148  0.5000  0.0111  1
  Sn  Sn2  2  0.4956  0.5000  0.0055  1
  Se  Se3  4  0.3674  0.2334  0.7350  1
  Se  Se4  2  0.3992  0.0000  0.2699  1
  S  S5  2  0.3671  0.5000  0.2635  1
]