data_[Cu6P2Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6969]
_cell_length_b [7.7611]
_cell_length_c [6.5857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3PSe3S]
_chemical_formula_sum '[Cu6 P2 Se6 S2]'
_cell_volume [321.9425]
_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  0.0052  0.2368  0.5118  1
  Cu  Cu1  2  0.4832  0.0000  0.9881  1
  P  P2  2  0.0063  0.0000  0.9940  1
  Se  Se3  4  0.1234  0.2407  0.2442  1
  Se  Se4  2  0.1381  0.5000  0.7464  1
  S  S5  2  0.1151  0.0000  0.7594  1
]